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

C13H13N3O2S2 — CID 79613516

IUPAC3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NCc1cc(C#N)cs1
InChIInChI=1S/C13H13N3O2S2/c1-9-2-3-12(20(15,17)18)5-13(9)16-7-11-4-10(6-14)8-19-11/h2-5,8,16H,7H2,1H3,(H2,15,17,18)
InChIKeyGVGRGLOKGZENBP-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.19
Rot. Bonds4

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

3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide (PubChem CID 79613516) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide
PubChem CID79613516
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NCc1cc(C#N)cs1
InChIInChI=1S/C13H13N3O2S2/c1-9-2-3-12(20(15,17)18)5-13(9)16-7-11-4-10(6-14)8-19-11/h2-5,8,16H,7H2,1H3,(H2,15,17,18)
InChIKeyGVGRGLOKGZENBP-UHFFFAOYSA-N
XLogP2.19
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.19
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]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide (CID 79613516) is 3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1NCc1cc(C#N)cs1.
What is the InChIKey of 3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide?
The InChIKey is GVGRGLOKGZENBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-9-2-3-12(20(15,17)18)5-13(9)16-7-11-4-10(6-14)8-19-11/h2-5,8,16H,7H2,1H3,(H2,15,17,18).
What are the key properties of 3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide?
3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide has a molecular weight of 307.40 g/mol, XLogP of 2.19, 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 79613516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).