disodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate

C42H54N10Na2O7S2 — CID 167661153

IUPACdisodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate
SMILESCC(=O)NCCN(c1cnn(C)c1)S(=O)(=O)N=C([O-])Cc1c2c(cc3c1CCC3)CCC2.Cn1cc(N(CCN)S(=O)(=O)N=C([O-])Cc2c3c(cc4c2CCC4)CCC3)cn1.[Na+].[Na+]
InChIInChI=1S/C22H29N5O4S.C20H27N5O3S.2Na/c1-15(28)23-9-10-27(18-13-24-26(2)14-18)32(30,31)25-22(29)12-21-19-7-3-5-16(19)11-17-6-4-8-20(17)21;1-24-13-16(12-22-24)25(9-8-21)29(27,28)23-20(26)11-19-17-6-2-4-14(17)10-15-5-3-7-18(15)19;;/h11,13-14H,3-10,12H2,1-2H3,(H,23,28)(H,25,29);10,12-13H,2-9,11,21H2,1H3,(H,23,26);;/q;;2*+1/p-2
InChIKeyGTOOIAOSCSCALI-UHFFFAOYSA-L
MW921.07 g/mol
LogP-5.00
Rot. Bonds15

About disodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate

disodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate (PubChem CID 167661153) has the molecular formula C42H54N10Na2O7S2 and a molecular weight of 921.07 g/mol. Its IUPAC name is disodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate.

Molecular Properties

Compound Namedisodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate
PubChem CID167661153
Molecular FormulaC42H54N10Na2O7S2
Molecular Weight921.07 g/mol
Exact Mass920.34
IUPAC Namedisodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate
SMILESCC(=O)NCCN(c1cnn(C)c1)S(=O)(=O)N=C([O-])Cc1c2c(cc3c1CCC3)CCC2.Cn1cc(N(CCN)S(=O)(=O)N=C([O-])Cc2c3c(cc4c2CCC4)CCC3)cn1.[Na+].[Na+]
InChIInChI=1S/C22H29N5O4S.C20H27N5O3S.2Na/c1-15(28)23-9-10-27(18-13-24-26(2)14-18)32(30,31)25-22(29)12-21-19-7-3-5-16(19)11-17-6-4-8-20(17)21;1-24-13-16(12-22-24)25(9-8-21)29(27,28)23-20(26)11-19-17-6-2-4-14(17)10-15-5-3-7-18(15)19;;/h11,13-14H,3-10,12H2,1-2H3,(H,23,28)(H,25,29);10,12-13H,2-9,11,21H2,1H3,(H,23,26);;/q;;2*+1/p-2
InChIKeyGTOOIAOSCSCALI-UHFFFAOYSA-L
XLogP-5.00
TPSA236.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.07
LogP ≤ 5-5.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze disodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate with MolForge

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Related Compounds

CID 155390020
CID 155390020
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[2-(methylamino)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]acetamide
CID 155389576
N-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide
CID 158778188
N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
CID 164823146
N'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate
CID 170689304
CID 155388725
CID 155388725
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
N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
CID 155760700
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea
CID 170689309
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155225377
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea
CID 170689278
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea
CID 163583527

Frequently Asked Questions

What is the IUPAC name of disodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate?
The IUPAC name of disodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate (CID 167661153) is disodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate.
What is the SMILES notation for disodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate?
The canonical SMILES for disodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate is CC(=O)NCCN(c1cnn(C)c1)S(=O)(=O)N=C([O-])Cc1c2c(cc3c1CCC3)CCC2.Cn1cc(N(CCN)S(=O)(=O)N=C([O-])Cc2c3c(cc4c2CCC4)CCC3)cn1.[Na+].[Na+].
What is the InChIKey of disodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate?
The InChIKey is GTOOIAOSCSCALI-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H29N5O4S.C20H27N5O3S.2Na/c1-15(28)23-9-10-27(18-13-24-26(2)14-18)32(30,31)25-22(29)12-21-19-7-3-5-16(19)11-17-6-4-8-20(17)21;1-24-13-16(12-22-24)25(9-8-21)29(27,28)23-20(26)11-19-17-6-2-4-14(17)10-15-5-3-7-18(15)19;;/h11,13-14H,3-10,12H2,1-2H3,(H,23,28)(H,25,29);10,12-13H,2-9,11,21H2,1H3,(H,23,26);;/q;;2*+1/p-2.
What are the key properties of disodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate?
disodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate has a molecular weight of 921.07 g/mol, XLogP of -5.00, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate is sourced from PubChem (CID 167661153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).