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

C26H29ClN2O4S2 — CID 4013864

IUPACN-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H29ClN2O4S2/c1-3-4-15-28(35(31,32)22-11-7-20(27)8-12-22)18-25(30)29-16-13-24-23(14-17-34-24)26(29)19-5-9-21(33-2)10-6-19/h5-12,14,17,26H,3-4,13,15-16,18H2,1-2H3
InChIKeyXAYZJUIGILMSNW-UHFFFAOYSA-N
MW533.12 g/mol
LogP5.38
Rot. Bonds9

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

N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 4013864) has the molecular formula C26H29ClN2O4S2 and a molecular weight of 533.12 g/mol. Its IUPAC name is N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID4013864
Molecular FormulaC26H29ClN2O4S2
Molecular Weight533.12 g/mol
Exact Mass532.13
IUPAC NameN-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H29ClN2O4S2/c1-3-4-15-28(35(31,32)22-11-7-20(27)8-12-22)18-25(30)29-16-13-24-23(14-17-34-24)26(29)19-5-9-21(33-2)10-6-19/h5-12,14,17,26H,3-4,13,15-16,18H2,1-2H3
InChIKeyXAYZJUIGILMSNW-UHFFFAOYSA-N
XLogP5.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.12
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (CID 4013864) is N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is XAYZJUIGILMSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S2/c1-3-4-15-28(35(31,32)22-11-7-20(27)8-12-22)18-25(30)29-16-13-24-23(14-17-34-24)26(29)19-5-9-21(33-2)10-6-19/h5-12,14,17,26H,3-4,13,15-16,18H2,1-2H3.
What are the key properties of N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?
N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 533.12 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 4013864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).