(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

C29H33Cl2N3O4S — CID 125111634

About (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 125111634) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
• PubChem CID: 125111634
• Molecular Formula: C29H33Cl2N3O4S
• Molecular Weight: 590.57 g/mol
• Exact Mass: 589.16
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H33Cl2N3O4S/c1-5-21(3)32-29(36)22(4)33(18-23-10-9-11-24(30)16-23)28(35)19-34(27-17-25(31)15-14-20(27)2)39(37,38)26-12-7-6-8-13-26/h6-17,21-22H,5,18-19H2,1-4H3,(H,32,36)/t21-,22-/m0/s1
• InChIKey: XCEUSJCUECNUSG-VXKWHMMOSA-N
• XLogP: 5.83
• 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	590.57
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 125111634) is (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The InChIKey is XCEUSJCUECNUSG-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-5-21(3)32-29(36)22(4)33(18-23-10-9-11-24(30)16-23)28(35)19-34(27-17-25(31)15-14-20(27)2)39(37,38)26-12-7-6-8-13-26/h6-17,21-22H,5,18-19H2,1-4H3,(H,32,36)/t21-,22-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 590.57 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 125111634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).