N-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H22N2O3S2 — CID 51650990

IUPACN-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1csc2c1CCCC2
InChIInChI=1S/C18H22N2O3S2/c1-12(13-7-9-14(10-8-13)25(19,22)23)20(2)18(21)16-11-24-17-6-4-3-5-15(16)17/h7-12H,3-6H2,1-2H3,(H2,19,22,23)/t12-/m0/s1
InChIKeyWCBIEHMOUWRWEL-LBPRGKRZSA-N
MW378.52 g/mol
LogP3.11
Rot. Bonds4

About N-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 51650990) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID51650990
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC NameN-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1csc2c1CCCC2
InChIInChI=1S/C18H22N2O3S2/c1-12(13-7-9-14(10-8-13)25(19,22)23)20(2)18(21)16-11-24-17-6-4-3-5-15(16)17/h7-12H,3-6H2,1-2H3,(H2,19,22,23)/t12-/m0/s1
InChIKeyWCBIEHMOUWRWEL-LBPRGKRZSA-N
XLogP3.11
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,2-dimethyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 46635530
N,3-dimethyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiophene-2-carboxamide
CID 34734892
N-[1-(furan-2-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 86926686
N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146376
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835273
4-iodo-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 42919716
N-(2-hydroxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55060823
N-[1-(3-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51213549
2,4-difluoro-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 46635547
N-methyl-2-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 55437304
3,5-dimethoxy-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 51253856
N-methyl-4-(methylsulfanylmethyl)-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 46642308

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 51650990) is N-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1csc2c1CCCC2.
What is the InChIKey of N-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WCBIEHMOUWRWEL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-12(13-7-9-14(10-8-13)25(19,22)23)20(2)18(21)16-11-24-17-6-4-3-5-15(16)17/h7-12H,3-6H2,1-2H3,(H2,19,22,23)/t12-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 378.52 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 51650990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).