N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

C26H29ClN2O4S2 — CID 98416176

IUPACN-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@@H]2c2ccc(Cl)cc2)CC(C)C)cc1
InChIInChI=1S/C26H29ClN2O4S2/c1-18(2)16-28(35(31,32)22-10-8-21(33-3)9-11-22)17-25(30)29-14-12-24-23(13-15-34-24)26(29)19-4-6-20(27)7-5-19/h4-11,13,15,18,26H,12,14,16-17H2,1-3H3/t26-/m0/s1
InChIKeyCLNNFBKMLZHESR-SANMLTNESA-N
MW533.12 g/mol
LogP5.23
Rot. Bonds8

About N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 98416176) has the molecular formula C26H29ClN2O4S2 and a molecular weight of 533.12 g/mol. Its IUPAC name is N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
PubChem CID98416176
Molecular FormulaC26H29ClN2O4S2
Molecular Weight533.12 g/mol
Exact Mass532.13
IUPAC NameN-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@@H]2c2ccc(Cl)cc2)CC(C)C)cc1
InChIInChI=1S/C26H29ClN2O4S2/c1-18(2)16-28(35(31,32)22-10-8-21(33-3)9-11-22)17-25(30)29-14-12-24-23(13-15-34-24)26(29)19-4-6-20(27)7-5-19/h4-11,13,15,18,26H,12,14,16-17H2,1-3H3/t26-/m0/s1
InChIKeyCLNNFBKMLZHESR-SANMLTNESA-N
XLogP5.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.12
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide with MolForge

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Related Compounds

4-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 4316604
N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide
CID 3965072
N-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide
CID 3890793
4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 42664989
4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4545942
4-bromo-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 4045852
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propylbenzenesulfonamide
CID 3449920
4-chloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
CID 3897296
N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 98281906
4-chloro-N-(3-methoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide
CID 3932524
N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 4553903
N-[4-[butyl-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide
CID 5159126

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (CID 98416176) is N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@@H]2c2ccc(Cl)cc2)CC(C)C)cc1.
What is the InChIKey of N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is CLNNFBKMLZHESR-SANMLTNESA-N. The full InChI is InChI=1S/C26H29ClN2O4S2/c1-18(2)16-28(35(31,32)22-10-8-21(33-3)9-11-22)17-25(30)29-14-12-24-23(13-15-34-24)26(29)19-4-6-20(27)7-5-19/h4-11,13,15,18,26H,12,14,16-17H2,1-3H3/t26-/m0/s1.
What are the key properties of N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 533.12 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 98416176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).