2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylbutanamide

C27H32ClN3O4S — CID 132684660

About 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylbutanamide

2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132684660) has the molecular formula C27H32ClN3O4S and a molecular weight of 530.09 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132684660
• Molecular Formula: C27H32ClN3O4S
• Molecular Weight: 530.09 g/mol
• Exact Mass: 529.18
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C27H32ClN3O4S/c1-5-25(27(33)29-19(2)3)31(17-22-12-8-9-13-24(22)28)26(32)18-30(4)36(34,35)23-15-14-20-10-6-7-11-21(20)16-23/h6-16,19,25H,5,17-18H2,1-4H3,(H,29,33)
• InChIKey: BHNJDVGPQHPXLD-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.09
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylbutanamide (CID 132684660) is 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylbutanamide?

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is BHNJDVGPQHPXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4S/c1-5-25(27(33)29-19(2)3)31(17-22-12-8-9-13-24(22)28)26(32)18-30(4)36(34,35)23-15-14-20-10-6-7-11-21(20)16-23/h6-16,19,25H,5,17-18H2,1-4H3,(H,29,33).

What are the key properties of 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylbutanamide?

2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 530.09 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132684660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).