3-chloro-4-methyl-N-[[3-(sulfamoylamino)phenyl]methyl]-1-benzothiophene-2-carboxamide

C17H16ClN3O3S2 — CID 39976345

IUPAC3-chloro-4-methyl-N-[[3-(sulfamoylamino)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCc1cccc2sc(C(=O)NCc3cccc(NS(N)(=O)=O)c3)c(Cl)c12
InChIInChI=1S/C17H16ClN3O3S2/c1-10-4-2-7-13-14(10)15(18)16(25-13)17(22)20-9-11-5-3-6-12(8-11)21-26(19,23)24/h2-8,21H,9H2,1H3,(H,20,22)(H2,19,23,24)
InChIKeySWQFJCAHKAEYQV-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.41
Rot. Bonds5

About 3-chloro-4-methyl-N-[[3-(sulfamoylamino)phenyl]methyl]-1-benzothiophene-2-carboxamide

3-chloro-4-methyl-N-[[3-(sulfamoylamino)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 39976345) has the molecular formula C17H16ClN3O3S2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[[3-(sulfamoylamino)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[[3-(sulfamoylamino)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID39976345
Molecular FormulaC17H16ClN3O3S2
Molecular Weight409.92 g/mol
Exact Mass409.03
IUPAC Name3-chloro-4-methyl-N-[[3-(sulfamoylamino)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCc1cccc2sc(C(=O)NCc3cccc(NS(N)(=O)=O)c3)c(Cl)c12
InChIInChI=1S/C17H16ClN3O3S2/c1-10-4-2-7-13-14(10)15(18)16(25-13)17(22)20-9-11-5-3-6-12(8-11)21-26(19,23)24/h2-8,21H,9H2,1H3,(H,20,22)(H2,19,23,24)
InChIKeySWQFJCAHKAEYQV-UHFFFAOYSA-N
XLogP3.41
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[[3-(sulfamoylamino)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-methyl-N-[[3-(sulfamoylamino)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 39976345) is 3-chloro-4-methyl-N-[[3-(sulfamoylamino)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[[3-(sulfamoylamino)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-methyl-N-[[3-(sulfamoylamino)phenyl]methyl]-1-benzothiophene-2-carboxamide is Cc1cccc2sc(C(=O)NCc3cccc(NS(N)(=O)=O)c3)c(Cl)c12.
What is the InChIKey of 3-chloro-4-methyl-N-[[3-(sulfamoylamino)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is SWQFJCAHKAEYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S2/c1-10-4-2-7-13-14(10)15(18)16(25-13)17(22)20-9-11-5-3-6-12(8-11)21-26(19,23)24/h2-8,21H,9H2,1H3,(H,20,22)(H2,19,23,24).
What are the key properties of 3-chloro-4-methyl-N-[[3-(sulfamoylamino)phenyl]methyl]-1-benzothiophene-2-carboxamide?
3-chloro-4-methyl-N-[[3-(sulfamoylamino)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 409.92 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[[3-(sulfamoylamino)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 39976345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).