5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide

C25H29ClN2O3S2 — CID 17246785

IUPAC5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)NC3CCCCCCC3)cc2c1
InChIInChI=1S/C25H29ClN2O3S2/c1-33(30,31)28(17-18-9-11-20(26)12-10-18)22-13-14-23-19(15-22)16-24(32-23)25(29)27-21-7-5-3-2-4-6-8-21/h9-16,21H,2-8,17H2,1H3,(H,27,29)
InChIKeyNISBXPXBTRAUTP-UHFFFAOYSA-N
MW505.11 g/mol
LogP6.36
Rot. Bonds6

About 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide

5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide (PubChem CID 17246785) has the molecular formula C25H29ClN2O3S2 and a molecular weight of 505.11 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide
PubChem CID17246785
Molecular FormulaC25H29ClN2O3S2
Molecular Weight505.11 g/mol
Exact Mass504.13
IUPAC Name5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)NC3CCCCCCC3)cc2c1
InChIInChI=1S/C25H29ClN2O3S2/c1-33(30,31)28(17-18-9-11-20(26)12-10-18)22-13-14-23-19(15-22)16-24(32-23)25(29)27-21-7-5-3-2-4-6-8-21/h9-16,21H,2-8,17H2,1H3,(H,27,29)
InChIKeyNISBXPXBTRAUTP-UHFFFAOYSA-N
XLogP6.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.11
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246727
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246738
N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100768168
N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246611
2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132625534
N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246614
2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132626613
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062548
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100558223
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567413
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132626573
(2R)-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125056704

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide (CID 17246785) is 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide is CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)NC3CCCCCCC3)cc2c1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide?
The InChIKey is NISBXPXBTRAUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3S2/c1-33(30,31)28(17-18-9-11-20(26)12-10-18)22-13-14-23-19(15-22)16-24(32-23)25(29)27-21-7-5-3-2-4-6-8-21/h9-16,21H,2-8,17H2,1H3,(H,27,29).
What are the key properties of 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide?
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide has a molecular weight of 505.11 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).