3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide

C12H11N3O2S2 — CID 79606119

IUPAC3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide
SMILESN#Cc1csc(CNc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C12H11N3O2S2/c13-6-9-4-11(18-8-9)7-15-10-2-1-3-12(5-10)19(14,16)17/h1-5,8,15H,7H2,(H2,14,16,17)
InChIKeyQQEVDHKDIGRJNH-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.88
Rot. Bonds4

About 3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide

3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide (PubChem CID 79606119) has the molecular formula C12H11N3O2S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide
PubChem CID79606119
Molecular FormulaC12H11N3O2S2
Molecular Weight293.37 g/mol
Exact Mass293.03
IUPAC Name3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide
SMILESN#Cc1csc(CNc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C12H11N3O2S2/c13-6-9-4-11(18-8-9)7-15-10-2-1-3-12(5-10)19(14,16)17/h1-5,8,15H,7H2,(H2,14,16,17)
InChIKeyQQEVDHKDIGRJNH-UHFFFAOYSA-N
XLogP1.88
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide?
The IUPAC name of 3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide (CID 79606119) is 3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide is N#Cc1csc(CNc2cccc(S(N)(=O)=O)c2)c1.
What is the InChIKey of 3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide?
The InChIKey is QQEVDHKDIGRJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S2/c13-6-9-4-11(18-8-9)7-15-10-2-1-3-12(5-10)19(14,16)17/h1-5,8,15H,7H2,(H2,14,16,17).
What are the key properties of 3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide?
3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide has a molecular weight of 293.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 79606119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).