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

C26H29BrN2O3S2 — CID 4045852

IUPAC4-bromo-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1ccc(C2c3ccsc3CCN2C(=O)CN(CC(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H29BrN2O3S2/c1-18(2)16-28(34(31,32)22-10-8-21(27)9-11-22)17-25(30)29-14-12-24-23(13-15-33-24)26(29)20-6-4-19(3)5-7-20/h4-11,13,15,18,26H,12,14,16-17H2,1-3H3
InChIKeyJOVFBHYXWZKVNW-UHFFFAOYSA-N
MW561.57 g/mol
LogP5.64
Rot. Bonds7

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

4-bromo-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 4045852) has the molecular formula C26H29BrN2O3S2 and a molecular weight of 561.57 g/mol. Its IUPAC name is 4-bromo-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID4045852
Molecular FormulaC26H29BrN2O3S2
Molecular Weight561.57 g/mol
Exact Mass560.08
IUPAC Name4-bromo-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1ccc(C2c3ccsc3CCN2C(=O)CN(CC(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H29BrN2O3S2/c1-18(2)16-28(34(31,32)22-10-8-21(27)9-11-22)17-25(30)29-14-12-24-23(13-15-33-24)26(29)20-6-4-19(3)5-7-20/h4-11,13,15,18,26H,12,14,16-17H2,1-3H3
InChIKeyJOVFBHYXWZKVNW-UHFFFAOYSA-N
XLogP5.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.57
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
4-methyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide
CID 4996703
N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)naphthalene-1-sulfonamide
CID 4216967
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
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-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-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide
CID 4311405
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
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
4-bromo-N-butan-2-yl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 3250213
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-[(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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 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) is 4-bromo-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide is Cc1ccc(C2c3ccsc3CCN2C(=O)CN(CC(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is JOVFBHYXWZKVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O3S2/c1-18(2)16-28(34(31,32)22-10-8-21(27)9-11-22)17-25(30)29-14-12-24-23(13-15-33-24)26(29)20-6-4-19(3)5-7-20/h4-11,13,15,18,26H,12,14,16-17H2,1-3H3.
What are the key properties of 4-bromo-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide?
4-bromo-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 561.57 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 4045852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).