(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

C29H32Cl2FN3O5S — CID 100600959

About (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100600959) has the molecular formula C29H32Cl2FN3O5S and a molecular weight of 624.56 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
• PubChem CID: 100600959
• Molecular Formula: C29H32Cl2FN3O5S
• Molecular Weight: 624.56 g/mol
• Exact Mass: 623.14
• IUPAC Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C29H32Cl2FN3O5S/c1-4-17-33-29(37)27(5-2)34(18-24-25(30)7-6-8-26(24)31)28(36)19-35(21-11-9-20(32)10-12-21)41(38,39)23-15-13-22(40-3)14-16-23/h6-16,27H,4-5,17-19H2,1-3H3,(H,33,37)/t27-/m1/s1
• InChIKey: QWVLPNURCXMRCS-HHHXNRCGSA-N
• XLogP: 5.67
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.56
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?

The IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 100600959) is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?

The canonical SMILES for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?

The InChIKey is QWVLPNURCXMRCS-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32Cl2FN3O5S/c1-4-17-33-29(37)27(5-2)34(18-24-25(30)7-6-8-26(24)31)28(36)19-35(21-11-9-20(32)10-12-21)41(38,39)23-15-13-22(40-3)14-16-23/h6-16,27H,4-5,17-19H2,1-3H3,(H,33,37)/t27-/m1/s1.

What are the key properties of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 624.56 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100600959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).