3-[[4-chloro-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C23H30Cl2N4O5S — CID 169005758

About 3-[[4-chloro-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-chloro-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 169005758) has the molecular formula C23H30Cl2N4O5S and a molecular weight of 545.49 g/mol. Its IUPAC name is 3-[[4-chloro-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-chloro-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 169005758
• Molecular Formula: C23H30Cl2N4O5S
• Molecular Weight: 545.49 g/mol
• Exact Mass: 544.13
• IUPAC Name: 3-[[4-chloro-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: CC(C)C[C@H](COc1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1)NC1CC2(CC2)C1.Cl
• InChI: InChI=1S/C23H29ClN4O5S.ClH/c1-14(2)8-16(25-17-11-23(12-17)6-7-23)13-33-20-10-19(24)26-22(27-20)28-34(31,32)18-5-3-4-15(9-18)21(29)30;/h3-5,9-10,14,16-17,25H,6-8,11-13H2,1-2H3,(H,29,30)(H,26,27,28);1H/t16-;/m1./s1
• InChIKey: XSVYSCLWAGUAQD-PKLMIRHRSA-N
• XLogP: 4.38
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.49
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The IUPAC name of 3-[[4-chloro-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 169005758) is 3-[[4-chloro-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[[4-chloro-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[[4-chloro-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is CC(C)C[C@H](COc1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1)NC1CC2(CC2)C1.Cl.

What is the InChIKey of 3-[[4-chloro-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The InChIKey is XSVYSCLWAGUAQD-PKLMIRHRSA-N. The full InChI is InChI=1S/C23H29ClN4O5S.ClH/c1-14(2)8-16(25-17-11-23(12-17)6-7-23)13-33-20-10-19(24)26-22(27-20)28-34(31,32)18-5-3-4-15(9-18)21(29)30;/h3-5,9-10,14,16-17,25H,6-8,11-13H2,1-2H3,(H,29,30)(H,26,27,28);1H/t16-;/m1./s1.

What are the key properties of 3-[[4-chloro-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

3-[[4-chloro-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 545.49 g/mol, XLogP of 4.38, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 169005758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).