(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

C29H33ClFN3O4S — CID 100568909

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 100568909) has the molecular formula C29H33ClFN3O4S and a molecular weight of 574.12 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
• PubChem CID: 100568909
• Molecular Formula: C29H33ClFN3O4S
• Molecular Weight: 574.12 g/mol
• Exact Mass: 573.19
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H33ClFN3O4S/c1-5-21(3)32-29(36)22(4)33(18-23-11-14-25(31)15-12-23)28(35)19-34(27-16-13-24(30)17-20(27)2)39(37,38)26-9-7-6-8-10-26/h6-17,21-22H,5,18-19H2,1-4H3,(H,32,36)/t21-,22-/m1/s1
• InChIKey: IZGCRRPIQCNNBD-FGZHOGPDSA-N
• XLogP: 5.31
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.12
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 100568909) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The InChIKey is IZGCRRPIQCNNBD-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H33ClFN3O4S/c1-5-21(3)32-29(36)22(4)33(18-23-11-14-25(31)15-12-23)28(35)19-34(27-16-13-24(30)17-20(27)2)39(37,38)26-9-7-6-8-10-26/h6-17,21-22H,5,18-19H2,1-4H3,(H,32,36)/t21-,22-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 574.12 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 100568909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).