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

C22H20ClNO4S2 — CID 18829785

IUPACN-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)Nc1sc2c(c1S(=O)(=O)c1ccccc1)CCCC2
InChIInChI=1S/C22H20ClNO4S2/c23-15-10-12-16(13-11-15)28-14-20(25)24-22-21(18-8-4-5-9-19(18)29-22)30(26,27)17-6-2-1-3-7-17/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,24,25)
InChIKeyXLKPUNMNTGRBLP-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.13
Rot. Bonds6

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

N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenoxy)acetamide (PubChem CID 18829785) has the molecular formula C22H20ClNO4S2 and a molecular weight of 461.99 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenoxy)acetamide
PubChem CID18829785
Molecular FormulaC22H20ClNO4S2
Molecular Weight461.99 g/mol
Exact Mass461.05
IUPAC NameN-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)Nc1sc2c(c1S(=O)(=O)c1ccccc1)CCCC2
InChIInChI=1S/C22H20ClNO4S2/c23-15-10-12-16(13-11-15)28-14-20(25)24-22-21(18-8-4-5-9-19(18)29-22)30(26,27)17-6-2-1-3-7-17/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,24,25)
InChIKeyXLKPUNMNTGRBLP-UHFFFAOYSA-N
XLogP5.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
CID 18829797
2-[[2-(4-chlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083003
methyl 2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1002758
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080
N-methyl-2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475042
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 3952964
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
CID 18829805
methyl 2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175
N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126063697
N'-(benzenesulfonyl)-2-(4-chlorophenoxy)acetohydrazide
CID 905489
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenoxy)acetamide (CID 18829785) is N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1)Nc1sc2c(c1S(=O)(=O)c1ccccc1)CCCC2.
What is the InChIKey of N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is XLKPUNMNTGRBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4S2/c23-15-10-12-16(13-11-15)28-14-20(25)24-22-21(18-8-4-5-9-19(18)29-22)30(26,27)17-6-2-1-3-7-17/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,24,25).
What are the key properties of N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenoxy)acetamide?
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 461.99 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 18829785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).