4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide

C25H27ClN2O3S2 — CID 4211817

IUPAC4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccccc1C1c2ccsc2CCN1C(=O)CN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O3S2/c1-17(2)28(33(30,31)20-10-8-19(26)9-11-20)16-24(29)27-14-12-23-22(13-15-32-23)25(27)21-7-5-4-6-18(21)3/h4-11,13,15,17,25H,12,14,16H2,1-3H3
InChIKeyWWHLWWSHEIVLMB-UHFFFAOYSA-N
MW503.09 g/mol
LogP5.28
Rot. Bonds6

About 4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide

4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 4211817) has the molecular formula C25H27ClN2O3S2 and a molecular weight of 503.09 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID4211817
Molecular FormulaC25H27ClN2O3S2
Molecular Weight503.09 g/mol
Exact Mass502.12
IUPAC Name4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccccc1C1c2ccsc2CCN1C(=O)CN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O3S2/c1-17(2)28(33(30,31)20-10-8-19(26)9-11-20)16-24(29)27-14-12-23-22(13-15-32-23)25(27)21-7-5-4-6-18(21)3/h4-11,13,15,17,25H,12,14,16H2,1-3H3
InChIKeyWWHLWWSHEIVLMB-UHFFFAOYSA-N
XLogP5.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.09
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-chloro-N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 98415349
N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylnaphthalene-1-sulfonamide
CID 92516408
N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propan-2-ylethenesulfonamide
CID 4211816
4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 3544596
2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 4211815
N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-1-sulfonamide
CID 98373619
N-butan-2-yl-4-methyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide
CID 3924106
N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzenesulfonamide
CID 46010368
2-methyl-1-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 808511
N-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)propanamide
CID 7364041
1-butan-2-yl-3,3-dimethyl-1-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
CID 3984487
N-cyclopropyl-3-methyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 3560861

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide (CID 4211817) is 4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide is Cc1ccccc1C1c2ccsc2CCN1C(=O)CN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is WWHLWWSHEIVLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3S2/c1-17(2)28(33(30,31)20-10-8-19(26)9-11-20)16-24(29)27-14-12-23-22(13-15-32-23)25(27)21-7-5-4-6-18(21)3/h4-11,13,15,17,25H,12,14,16H2,1-3H3.
What are the key properties of 4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide?
4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 503.09 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 4211817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).