N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C19H24N2O4S2 — CID 43050504

IUPACN-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)NCCNC(=O)c2cc3c(s2)CCC(C)C3)cc1
InChIInChI=1S/C19H24N2O4S2/c1-13-3-8-17-14(11-13)12-18(26-17)19(22)20-9-10-21-27(23,24)16-6-4-15(25-2)5-7-16/h4-7,12-13,21H,3,8-11H2,1-2H3,(H,20,22)
InChIKeyCTPGISNARWCQCW-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.59
Rot. Bonds7

About N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 43050504) has the molecular formula C19H24N2O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID43050504
Molecular FormulaC19H24N2O4S2
Molecular Weight408.55 g/mol
Exact Mass408.12
IUPAC NameN-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)NCCNC(=O)c2cc3c(s2)CCC(C)C3)cc1
InChIInChI=1S/C19H24N2O4S2/c1-13-3-8-17-14(11-13)12-18(26-17)19(22)20-9-10-21-27(23,24)16-6-4-15(25-2)5-7-16/h4-7,12-13,21H,3,8-11H2,1-2H3,(H,20,22)
InChIKeyCTPGISNARWCQCW-UHFFFAOYSA-N
XLogP2.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78710862
N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 55565015
5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 46800111
(5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7988280
N-(4-hydroxybutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106843000
N-(2,5-dimethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46797687
N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119495611
N'-[2-(2,5-dimethoxyphenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78821997
(5S)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 51941154
(5S)-N-(3,3-diphenylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935569
N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119547792
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 43050504) is N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COc1ccc(S(=O)(=O)NCCNC(=O)c2cc3c(s2)CCC(C)C3)cc1.
What is the InChIKey of N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is CTPGISNARWCQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S2/c1-13-3-8-17-14(11-13)12-18(26-17)19(22)20-9-10-21-27(23,24)16-6-4-15(25-2)5-7-16/h4-7,12-13,21H,3,8-11H2,1-2H3,(H,20,22).
What are the key properties of N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43050504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).