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

C29H34ClN3O5S2 — CID 42776316

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

N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)-3-nitrobenzenesulfonamide (PubChem CID 42776316) has the molecular formula C29H34ClN3O5S2 and a molecular weight of 604.19 g/mol. Its IUPAC name is N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
• PubChem CID: 42776316
• Molecular Formula: C29H34ClN3O5S2
• Molecular Weight: 604.19 g/mol
• Exact Mass: 603.16
• IUPAC Name: N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
• SMILES: CC(C)CN(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H34ClN3O5S2/c1-19(2)17-31(40(37,38)22-10-11-24(30)25(16-22)33(35)36)18-27(34)32-14-12-26-23(13-15-39-26)28(32)20-6-8-21(9-7-20)29(3,4)5/h6-11,13,15-16,19,28H,12,14,17-18H2,1-5H3
• InChIKey: YOINRSIYJZVUOR-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 100.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.19
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)-3-nitrobenzenesulfonamide?

The IUPAC name of N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)-3-nitrobenzenesulfonamide (CID 42776316) is N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)-3-nitrobenzenesulfonamide.

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

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

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

The InChIKey is YOINRSIYJZVUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O5S2/c1-19(2)17-31(40(37,38)22-10-11-24(30)25(16-22)33(35)36)18-27(34)32-14-12-26-23(13-15-39-26)28(32)20-6-8-21(9-7-20)29(3,4)5/h6-11,13,15-16,19,28H,12,14,17-18H2,1-5H3.

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

N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)-3-nitrobenzenesulfonamide has a molecular weight of 604.19 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 42776316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).