3-chloro-4-[2-[[(1,1-dioxothian-4-yl)amino]-hydroxymethyl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-2-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide

C28H41ClN4O6S3 — CID 123928128

About 3-chloro-4-[2-[[(1,1-dioxothian-4-yl)amino]-hydroxymethyl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-2-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide

3-chloro-4-[2-[[(1,1-dioxothian-4-yl)amino]-hydroxymethyl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-2-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 123928128) has the molecular formula C28H41ClN4O6S3 and a molecular weight of 661.31 g/mol. Its IUPAC name is 3-chloro-4-[2-[[(1,1-dioxothian-4-yl)amino]-hydroxymethyl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-2-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-4-[2-[[(1,1-dioxothian-4-yl)amino]-hydroxymethyl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-2-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
• PubChem CID: 123928128
• Molecular Formula: C28H41ClN4O6S3
• Molecular Weight: 661.31 g/mol
• Exact Mass: 660.19
• IUPAC Name: 3-chloro-4-[2-[[(1,1-dioxothian-4-yl)amino]-hydroxymethyl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-2-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
• SMILES: CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(O)NC3CCS(=O)(=O)CC3)nc2C(=O)N2CCC(C)CC2)c(Cl)c1C
• InChI: InChI=1S/C28H41ClN4O6S3/c1-6-28(4,5)32-42(38,39)21-8-7-20(22(29)18(21)3)24-23(27(35)33-13-9-17(2)10-14-33)31-26(40-24)25(34)30-19-11-15-41(36,37)16-12-19/h7-8,17,19,25,30,32,34H,6,9-16H2,1-5H3
• InChIKey: PNDACCIVIABKFL-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 145.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.31
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[[(1,1-dioxothian-4-yl)amino]-hydroxymethyl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-2-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide?

The IUPAC name of 3-chloro-4-[2-[[(1,1-dioxothian-4-yl)amino]-hydroxymethyl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-2-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide (CID 123928128) is 3-chloro-4-[2-[[(1,1-dioxothian-4-yl)amino]-hydroxymethyl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-2-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide.

What is the SMILES notation for 3-chloro-4-[2-[[(1,1-dioxothian-4-yl)amino]-hydroxymethyl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-2-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide?

The canonical SMILES for 3-chloro-4-[2-[[(1,1-dioxothian-4-yl)amino]-hydroxymethyl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-2-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(O)NC3CCS(=O)(=O)CC3)nc2C(=O)N2CCC(C)CC2)c(Cl)c1C.

What is the InChIKey of 3-chloro-4-[2-[[(1,1-dioxothian-4-yl)amino]-hydroxymethyl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-2-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide?

The InChIKey is PNDACCIVIABKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN4O6S3/c1-6-28(4,5)32-42(38,39)21-8-7-20(22(29)18(21)3)24-23(27(35)33-13-9-17(2)10-14-33)31-26(40-24)25(34)30-19-11-15-41(36,37)16-12-19/h7-8,17,19,25,30,32,34H,6,9-16H2,1-5H3.

What are the key properties of 3-chloro-4-[2-[[(1,1-dioxothian-4-yl)amino]-hydroxymethyl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-2-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide?

3-chloro-4-[2-[[(1,1-dioxothian-4-yl)amino]-hydroxymethyl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-2-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 661.31 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[2-[[(1,1-dioxothian-4-yl)amino]-hydroxymethyl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-2-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 123928128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).