N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide

C17H22N2O3S2 — CID 50810442

IUPACN-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1ccc2sc(C(=O)N3CCCCCC3)cc2c1)S(C)(=O)=O
InChIInChI=1S/C17H22N2O3S2/c1-18(24(2,21)22)14-7-8-15-13(11-14)12-16(23-15)17(20)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyKQWIIXQITGCKPI-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.31
Rot. Bonds3

About N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide

N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide (PubChem CID 50810442) has the molecular formula C17H22N2O3S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide
PubChem CID50810442
Molecular FormulaC17H22N2O3S2
Molecular Weight366.51 g/mol
Exact Mass366.11
IUPAC NameN-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1ccc2sc(C(=O)N3CCCCCC3)cc2c1)S(C)(=O)=O
InChIInChI=1S/C17H22N2O3S2/c1-18(24(2,21)22)14-7-8-15-13(11-14)12-16(23-15)17(20)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyKQWIIXQITGCKPI-UHFFFAOYSA-N
XLogP3.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
CID 92670595
(5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone
CID 61094330
4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
CID 17246864
N-(3,5-dimethylphenyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
CID 50810624
methyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100767144
N-ethyl-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]methanesulfonamide
CID 50810721
N-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
CID 50810473
4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide
CID 17246869
N-(2,4-difluorophenyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
CID 50810288
3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide
CID 99938762
1-(1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 78804876
N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 17246660

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide (CID 50810442) is N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide is CN(c1ccc2sc(C(=O)N3CCCCCC3)cc2c1)S(C)(=O)=O.
What is the InChIKey of N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide?
The InChIKey is KQWIIXQITGCKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S2/c1-18(24(2,21)22)14-7-8-15-13(11-14)12-16(23-15)17(20)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide?
N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide has a molecular weight of 366.51 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 50810442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).