4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

C22H20BrNO3S2 — CID 18829743

IUPAC4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)c2c(NC(=O)c3ccc(Br)cc3)sc3c2CCCC3)cc1
InChIInChI=1S/C22H20BrNO3S2/c1-14-6-12-17(13-7-14)29(26,27)20-18-4-2-3-5-19(18)28-22(20)24-21(25)15-8-10-16(23)11-9-15/h6-13H,2-5H2,1H3,(H,24,25)
InChIKeyLQYGBPZYDRSXQD-UHFFFAOYSA-N
MW490.44 g/mol
LogP5.78
Rot. Bonds4

About 4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 18829743) has the molecular formula C22H20BrNO3S2 and a molecular weight of 490.44 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
PubChem CID18829743
Molecular FormulaC22H20BrNO3S2
Molecular Weight490.44 g/mol
Exact Mass489.01
IUPAC Name4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)c2c(NC(=O)c3ccc(Br)cc3)sc3c2CCCC3)cc1
InChIInChI=1S/C22H20BrNO3S2/c1-14-6-12-17(13-7-14)29(26,27)20-18-4-2-3-5-19(18)28-22(20)24-21(25)15-8-10-16(23)11-9-15/h6-13H,2-5H2,1H3,(H,24,25)
InChIKeyLQYGBPZYDRSXQD-UHFFFAOYSA-N
XLogP5.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
CID 18829805
4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 39868451
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
CID 18829797
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
4-methyl-N-[3-(piperidine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide
CID 1043365
N-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16825443
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-methylbenzamide
CID 1333667
2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 23827579
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide
CID 18829813
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide
CID 3901884

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 18829743) is 4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is Cc1ccc(S(=O)(=O)c2c(NC(=O)c3ccc(Br)cc3)sc3c2CCCC3)cc1.
What is the InChIKey of 4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The InChIKey is LQYGBPZYDRSXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO3S2/c1-14-6-12-17(13-7-14)29(26,27)20-18-4-2-3-5-19(18)28-22(20)24-21(25)15-8-10-16(23)11-9-15/h6-13H,2-5H2,1H3,(H,24,25).
What are the key properties of 4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 490.44 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 18829743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).