sodium;benzyl N-(2-hydroxyethyl)carbamate;benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl-(1-methylpyrazol-4-yl)amino]ethyl]carbamate;benzyl N-[3-(1-methylpyrazol-4-yl)propyl]carbamate;benzyl N-[2-[(1-methylpyrazol-4-yl)-sulfamoylamino]ethyl]carbamate;benzyl N-propylcarbamate;[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]-[(1-methylpyrazol-4-yl)-[2-(phenylmethoxycarbonylamino)ethyl]sulfamoyl]azanide

C97H125N20NaO22S3 — CID 167698525

About sodium;benzyl N-(2-hydroxyethyl)carbamate;benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl-(1-methylpyrazol-4-yl)amino]ethyl]carbamate;benzyl N-[3-(1-methylpyrazol-4-yl)propyl]carbamate;benzyl N-[2-[(1-methylpyrazol-4-yl)-sulfamoylamino]ethyl]carbamate;benzyl N-propylcarbamate;[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]-[(1-methylpyrazol-4-yl)-[2-(phenylmethoxycarbonylamino)ethyl]sulfamoyl]azanide

sodium;benzyl N-(2-hydroxyethyl)carbamate;benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl-(1-methylpyrazol-4-yl)amino]ethyl]carbamate;benzyl N-[3-(1-methylpyrazol-4-yl)propyl]carbamate;benzyl N-[2-[(1-methylpyrazol-4-yl)-sulfamoylamino]ethyl]carbamate;benzyl N-propylcarbamate;[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]-[(1-methylpyrazol-4-yl)-[2-(phenylmethoxycarbonylamino)ethyl]sulfamoyl]azanide (PubChem CID 167698525) has the molecular formula C97H125N20NaO22S3 and a molecular weight of 2042.38 g/mol. Its IUPAC name is sodium;benzyl N-(2-hydroxyethyl)carbamate;benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl-(1-methylpyrazol-4-yl)amino]ethyl]carbamate;benzyl N-[3-(1-methylpyrazol-4-yl)propyl]carbamate;benzyl N-[2-[(1-methylpyrazol-4-yl)-sulfamoylamino]ethyl]carbamate;benzyl N-propylcarbamate;[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]-[(1-methylpyrazol-4-yl)-[2-(phenylmethoxycarbonylamino)ethyl]sulfamoyl]azanide.

Molecular Properties

• Compound Name: sodium;benzyl N-(2-hydroxyethyl)carbamate;benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl-(1-methylpyrazol-4-yl)amino]ethyl]carbamate;benzyl N-[3-(1-methylpyrazol-4-yl)propyl]carbamate;benzyl N-[2-[(1-methylpyrazol-4-yl)-sulfamoylamino]ethyl]carbamate;benzyl N-propylcarbamate;[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]-[(1-methylpyrazol-4-yl)-[2-(phenylmethoxycarbonylamino)ethyl]sulfamoyl]azanide
• PubChem CID: 167698525
• Molecular Formula: C97H125N20NaO22S3
• Molecular Weight: 2042.38 g/mol
• Exact Mass: 2040.83
• IUPAC Name: sodium;benzyl N-(2-hydroxyethyl)carbamate;benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl-(1-methylpyrazol-4-yl)amino]ethyl]carbamate;benzyl N-[3-(1-methylpyrazol-4-yl)propyl]carbamate;benzyl N-[2-[(1-methylpyrazol-4-yl)-sulfamoylamino]ethyl]carbamate;benzyl N-propylcarbamate;[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]-[(1-methylpyrazol-4-yl)-[2-(phenylmethoxycarbonylamino)ethyl]sulfamoyl]azanide
• SMILES: CCCNC(=O)OCc1ccccc1.Cn1cc(CCCNC(=O)OCc2ccccc2)cn1.Cn1cc(N(CCNC(=O)OCc2ccccc2)S(=O)(=O)NC(=O)OC(C)(C)C)cn1.Cn1cc(N(CCNC(=O)OCc2ccccc2)S(=O)(=O)[N-]C(=O)Cc2c3c(cc4c2CCC4)CCC3)cn1.Cn1cc(N(CCNC(=O)OCc2ccccc2)S(N)(=O)=O)cn1.O=C(NCCO)OCc1ccccc1.[Na+]
• InChI: InChI=1S/C28H33N5O5S.C19H27N5O6S.C15H19N3O2.C14H19N5O4S.C11H15NO2.C10H13NO3.Na/c1-32-18-23(17-30-32)33(14-13-29-28(35)38-19-20-7-3-2-4-8-20)39(36,37)31-27(34)16-26-24-11-5-9-21(24)15-22-10-6-12-25(22)26;1-19(2,3)30-18(26)22-31(27,28)24(16-12-21-23(4)13-16)11-10-20-17(25)29-14-15-8-6-5-7-9-15;1-18-11-14(10-17-18)8-5-9-16-15(19)20-12-13-6-3-2-4-7-13;1-18-10-13(9-17-18)19(24(15,21)22)8-7-16-14(20)23-11-12-5-3-2-4-6-12;1-2-8-12-11(13)14-9-10-6-4-3-5-7-10;12-7-6-11-10(13)14-8-9-4-2-1-3-5-9;/h2-4,7-8,15,17-18H,5-6,9-14,16,19H2,1H3,(H2,29,31,34,35);5-9,12-13H,10-11,14H2,1-4H3,(H,20,25)(H,22,26);2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,16,19);2-6,9-10H,7-8,11H2,1H3,(H,16,20)(H2,15,21,22);3-7H,2,8-9H2,1H3,(H,12,13);1-5,12H,6-8H2,(H,11,13);/q;;;;;;+1/p-1
• InChIKey: KMJJFKFHERKDFQ-UHFFFAOYSA-M
• XLogP: 8.31
• TPSA: 529.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 39
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2042.38
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;benzyl N-(2-hydroxyethyl)carbamate;benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl-(1-methylpyrazol-4-yl)amino]ethyl]carbamate;benzyl N-[3-(1-methylpyrazol-4-yl)propyl]carbamate;benzyl N-[2-[(1-methylpyrazol-4-yl)-sulfamoylamino]ethyl]carbamate;benzyl N-propylcarbamate;[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]-[(1-methylpyrazol-4-yl)-[2-(phenylmethoxycarbonylamino)ethyl]sulfamoyl]azanide?

The IUPAC name of sodium;benzyl N-(2-hydroxyethyl)carbamate;benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl-(1-methylpyrazol-4-yl)amino]ethyl]carbamate;benzyl N-[3-(1-methylpyrazol-4-yl)propyl]carbamate;benzyl N-[2-[(1-methylpyrazol-4-yl)-sulfamoylamino]ethyl]carbamate;benzyl N-propylcarbamate;[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]-[(1-methylpyrazol-4-yl)-[2-(phenylmethoxycarbonylamino)ethyl]sulfamoyl]azanide (CID 167698525) is sodium;benzyl N-(2-hydroxyethyl)carbamate;benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl-(1-methylpyrazol-4-yl)amino]ethyl]carbamate;benzyl N-[3-(1-methylpyrazol-4-yl)propyl]carbamate;benzyl N-[2-[(1-methylpyrazol-4-yl)-sulfamoylamino]ethyl]carbamate;benzyl N-propylcarbamate;[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]-[(1-methylpyrazol-4-yl)-[2-(phenylmethoxycarbonylamino)ethyl]sulfamoyl]azanide.

What is the SMILES notation for sodium;benzyl N-(2-hydroxyethyl)carbamate;benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl-(1-methylpyrazol-4-yl)amino]ethyl]carbamate;benzyl N-[3-(1-methylpyrazol-4-yl)propyl]carbamate;benzyl N-[2-[(1-methylpyrazol-4-yl)-sulfamoylamino]ethyl]carbamate;benzyl N-propylcarbamate;[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]-[(1-methylpyrazol-4-yl)-[2-(phenylmethoxycarbonylamino)ethyl]sulfamoyl]azanide?

The canonical SMILES for sodium;benzyl N-(2-hydroxyethyl)carbamate;benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl-(1-methylpyrazol-4-yl)amino]ethyl]carbamate;benzyl N-[3-(1-methylpyrazol-4-yl)propyl]carbamate;benzyl N-[2-[(1-methylpyrazol-4-yl)-sulfamoylamino]ethyl]carbamate;benzyl N-propylcarbamate;[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]-[(1-methylpyrazol-4-yl)-[2-(phenylmethoxycarbonylamino)ethyl]sulfamoyl]azanide is CCCNC(=O)OCc1ccccc1.Cn1cc(CCCNC(=O)OCc2ccccc2)cn1.Cn1cc(N(CCNC(=O)OCc2ccccc2)S(=O)(=O)NC(=O)OC(C)(C)C)cn1.Cn1cc(N(CCNC(=O)OCc2ccccc2)S(=O)(=O)[N-]C(=O)Cc2c3c(cc4c2CCC4)CCC3)cn1.Cn1cc(N(CCNC(=O)OCc2ccccc2)S(N)(=O)=O)cn1.O=C(NCCO)OCc1ccccc1.[Na+].

What is the InChIKey of sodium;benzyl N-(2-hydroxyethyl)carbamate;benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl-(1-methylpyrazol-4-yl)amino]ethyl]carbamate;benzyl N-[3-(1-methylpyrazol-4-yl)propyl]carbamate;benzyl N-[2-[(1-methylpyrazol-4-yl)-sulfamoylamino]ethyl]carbamate;benzyl N-propylcarbamate;[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]-[(1-methylpyrazol-4-yl)-[2-(phenylmethoxycarbonylamino)ethyl]sulfamoyl]azanide?

The InChIKey is KMJJFKFHERKDFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H33N5O5S.C19H27N5O6S.C15H19N3O2.C14H19N5O4S.C11H15NO2.C10H13NO3.Na/c1-32-18-23(17-30-32)33(14-13-29-28(35)38-19-20-7-3-2-4-8-20)39(36,37)31-27(34)16-26-24-11-5-9-21(24)15-22-10-6-12-25(22)26;1-19(2,3)30-18(26)22-31(27,28)24(16-12-21-23(4)13-16)11-10-20-17(25)29-14-15-8-6-5-7-9-15;1-18-11-14(10-17-18)8-5-9-16-15(19)20-12-13-6-3-2-4-7-13;1-18-10-13(9-17-18)19(24(15,21)22)8-7-16-14(20)23-11-12-5-3-2-4-6-12;1-2-8-12-11(13)14-9-10-6-4-3-5-7-10;12-7-6-11-10(13)14-8-9-4-2-1-3-5-9;/h2-4,7-8,15,17-18H,5-6,9-14,16,19H2,1H3,(H2,29,31,34,35);5-9,12-13H,10-11,14H2,1-4H3,(H,20,25)(H,22,26);2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,16,19);2-6,9-10H,7-8,11H2,1H3,(H,16,20)(H2,15,21,22);3-7H,2,8-9H2,1H3,(H,12,13);1-5,12H,6-8H2,(H,11,13);/q;;;;;;+1/p-1.

What are the key properties of sodium;benzyl N-(2-hydroxyethyl)carbamate;benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl-(1-methylpyrazol-4-yl)amino]ethyl]carbamate;benzyl N-[3-(1-methylpyrazol-4-yl)propyl]carbamate;benzyl N-[2-[(1-methylpyrazol-4-yl)-sulfamoylamino]ethyl]carbamate;benzyl N-propylcarbamate;[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]-[(1-methylpyrazol-4-yl)-[2-(phenylmethoxycarbonylamino)ethyl]sulfamoyl]azanide?

sodium;benzyl N-(2-hydroxyethyl)carbamate;benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl-(1-methylpyrazol-4-yl)amino]ethyl]carbamate;benzyl N-[3-(1-methylpyrazol-4-yl)propyl]carbamate;benzyl N-[2-[(1-methylpyrazol-4-yl)-sulfamoylamino]ethyl]carbamate;benzyl N-propylcarbamate;[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]-[(1-methylpyrazol-4-yl)-[2-(phenylmethoxycarbonylamino)ethyl]sulfamoyl]azanide has a molecular weight of 2042.38 g/mol, XLogP of 8.31, 39 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;benzyl N-(2-hydroxyethyl)carbamate;benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl-(1-methylpyrazol-4-yl)amino]ethyl]carbamate;benzyl N-[3-(1-methylpyrazol-4-yl)propyl]carbamate;benzyl N-[2-[(1-methylpyrazol-4-yl)-sulfamoylamino]ethyl]carbamate;benzyl N-propylcarbamate;[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]-[(1-methylpyrazol-4-yl)-[2-(phenylmethoxycarbonylamino)ethyl]sulfamoyl]azanide is sourced from PubChem (CID 167698525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).