N-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide

C17H12Cl3NO3S2 — CID 60515515

IUPACN-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCS(=O)(=O)c1ccccc1)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C17H12Cl3NO3S2/c18-10-8-12(19)14-13(9-10)25-16(15(14)20)17(22)21-6-7-26(23,24)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,21,22)
InChIKeyLJSRWNMQPINHTH-UHFFFAOYSA-N
MW448.78 g/mol
LogP5.07
Rot. Bonds5

About N-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide

N-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide (PubChem CID 60515515) has the molecular formula C17H12Cl3NO3S2 and a molecular weight of 448.78 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
PubChem CID60515515
Molecular FormulaC17H12Cl3NO3S2
Molecular Weight448.78 g/mol
Exact Mass446.93
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCS(=O)(=O)c1ccccc1)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C17H12Cl3NO3S2/c18-10-8-12(19)14-13(9-10)25-16(15(14)20)17(22)21-6-7-26(23,24)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,21,22)
InChIKeyLJSRWNMQPINHTH-UHFFFAOYSA-N
XLogP5.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[2-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]ethyl]carbamate
CID 56558671
methyl 4-[(3,4,6-trichloro-1-benzothiophene-2-carbonyl)amino]butanoate
CID 112794771
3,4,6-trichloro-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 47100241
N-[2-(benzenesulfonyl)ethyl]-2-bromo-5-chlorobenzamide
CID 78902463
N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
CID 55669936
N-[2-(benzenesulfonyl)ethyl]-3-phenylthiophene-2-carboxamide
CID 60515488
3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide
CID 112812971
N-[2-(benzenesulfonyl)ethyl]-5-chloro-2-methoxybenzamide
CID 47038015
N-[2-(benzenesulfonyl)ethyl]-2-(4-chlorophenyl)sulfonylacetamide
CID 2765509
N-[2-(benzenesulfonyl)ethyl]-2-(2,4-dichlorophenoxy)propanamide
CID 55734024
3,4,6-trichloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 2222533
N-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide
CID 47016277

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide (CID 60515515) is N-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide is O=C(NCCS(=O)(=O)c1ccccc1)c1sc2cc(Cl)cc(Cl)c2c1Cl.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide?
The InChIKey is LJSRWNMQPINHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3NO3S2/c18-10-8-12(19)14-13(9-10)25-16(15(14)20)17(22)21-6-7-26(23,24)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,21,22).
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide?
N-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide has a molecular weight of 448.78 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60515515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).