N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide

C22H21NO3S2 — CID 18829805

IUPACN-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2sc3c(c2S(=O)(=O)c2ccccc2)CCCC3)c1
InChIInChI=1S/C22H21NO3S2/c1-15-8-7-9-16(14-15)21(24)23-22-20(18-12-5-6-13-19(18)27-22)28(25,26)17-10-3-2-4-11-17/h2-4,7-11,14H,5-6,12-13H2,1H3,(H,23,24)
InChIKeyPXHQHTDDXGGAES-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.02
Rot. Bonds4

About N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide

N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide (PubChem CID 18829805) has the molecular formula C22H21NO3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
PubChem CID18829805
Molecular FormulaC22H21NO3S2
Molecular Weight411.55 g/mol
Exact Mass411.10
IUPAC NameN-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2sc3c(c2S(=O)(=O)c2ccccc2)CCCC3)c1
InChIInChI=1S/C22H21NO3S2/c1-15-8-7-9-16(14-15)21(24)23-22-20(18-12-5-6-13-19(18)27-22)28(25,26)17-10-3-2-4-11-17/h2-4,7-11,14H,5-6,12-13H2,1H3,(H,23,24)
InChIKeyPXHQHTDDXGGAES-UHFFFAOYSA-N
XLogP5.02
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.02
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]butanamide
CID 18829797
N-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7203077
4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 18829743
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide
CID 18829813
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587
2-[(3-methylbenzoyl)amino]-N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2298643
2-[(3-methylbenzoyl)amino]-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1369862
methyl 2-[(3-methylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565668
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7565673
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenoxy)acetamide
CID 18829785
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579073
N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 833794

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide?
The IUPAC name of N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide (CID 18829805) is N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2sc3c(c2S(=O)(=O)c2ccccc2)CCCC3)c1.
What is the InChIKey of N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide?
The InChIKey is PXHQHTDDXGGAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S2/c1-15-8-7-9-16(14-15)21(24)23-22-20(18-12-5-6-13-19(18)27-22)28(25,26)17-10-3-2-4-11-17/h2-4,7-11,14H,5-6,12-13H2,1H3,(H,23,24).
What are the key properties of N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide?
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide has a molecular weight of 411.55 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide is sourced from PubChem (CID 18829805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).