N-butan-2-yl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide

C26H28ClN3O6S2 — CID 4637330

About N-butan-2-yl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide

N-butan-2-yl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide (PubChem CID 4637330) has the molecular formula C26H28ClN3O6S2 and a molecular weight of 578.11 g/mol. Its IUPAC name is N-butan-2-yl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
• PubChem CID: 4637330
• Molecular Formula: C26H28ClN3O6S2
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.11
• IUPAC Name: N-butan-2-yl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
• SMILES: CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H28ClN3O6S2/c1-4-17(2)29(38(34,35)20-9-10-22(27)23(15-20)30(32)33)16-25(31)28-13-11-24-21(12-14-37-24)26(28)18-5-7-19(36-3)8-6-18/h5-10,12,14-15,17,26H,4,11,13,16H2,1-3H3
• InChIKey: NHLUTZFXXWNDAP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 110.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide?

The IUPAC name of N-butan-2-yl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide (CID 4637330) is N-butan-2-yl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide.

What is the SMILES notation for N-butan-2-yl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide?

The canonical SMILES for N-butan-2-yl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide is CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of N-butan-2-yl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide?

The InChIKey is NHLUTZFXXWNDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O6S2/c1-4-17(2)29(38(34,35)20-9-10-22(27)23(15-20)30(32)33)16-25(31)28-13-11-24-21(12-14-37-24)26(28)18-5-7-19(36-3)8-6-18/h5-10,12,14-15,17,26H,4,11,13,16H2,1-3H3.

What are the key properties of N-butan-2-yl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide?

N-butan-2-yl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide has a molecular weight of 578.11 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4637330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).