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

C18H21NO3S2 — CID 18829797

IUPACN-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
SMILESCCCC(=O)Nc1sc2c(c1S(=O)(=O)c1ccccc1)CCCC2
InChIInChI=1S/C18H21NO3S2/c1-2-8-16(20)19-18-17(14-11-6-7-12-15(14)23-18)24(21,22)13-9-4-3-5-10-13/h3-5,9-10H,2,6-8,11-12H2,1H3,(H,19,20)
InChIKeyGXYBLQHDEUAVJA-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.20
Rot. Bonds5

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

N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide (PubChem CID 18829797) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
PubChem CID18829797
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC NameN-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
SMILESCCCC(=O)Nc1sc2c(c1S(=O)(=O)c1ccccc1)CCCC2
InChIInChI=1S/C18H21NO3S2/c1-2-8-16(20)19-18-17(14-11-6-7-12-15(14)23-18)24(21,22)13-9-4-3-5-10-13/h3-5,9-10H,2,6-8,11-12H2,1H3,(H,19,20)
InChIKeyGXYBLQHDEUAVJA-UHFFFAOYSA-N
XLogP4.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.20
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]-2-(4-chlorophenoxy)acetamide
CID 18829785
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
CID 18829805
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide
CID 18829813
2-(butanoylamino)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474783
2-[3-(benzenesulfonyl)propanoylamino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7195562
4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 18829743
N-methyl-2-(3-phenylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7195556
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
5-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377377
4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047347
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-ethylsulfonylbenzamide
CID 7295162

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide?
The IUPAC name of N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide (CID 18829797) is N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide is CCCC(=O)Nc1sc2c(c1S(=O)(=O)c1ccccc1)CCCC2.
What is the InChIKey of N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide?
The InChIKey is GXYBLQHDEUAVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-2-8-16(20)19-18-17(14-11-6-7-12-15(14)23-18)24(21,22)13-9-4-3-5-10-13/h3-5,9-10H,2,6-8,11-12H2,1H3,(H,19,20).
What are the key properties of N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide?
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide has a molecular weight of 363.50 g/mol, XLogP of 4.20, 5 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]butanamide is sourced from PubChem (CID 18829797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).