5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide

C13H13N3O2S2 — CID 79606563

IUPAC5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide
SMILESCc1ccc(NCc2cc(C#N)cs2)cc1S(N)(=O)=O
InChIInChI=1S/C13H13N3O2S2/c1-9-2-3-11(5-13(9)20(15,17)18)16-7-12-4-10(6-14)8-19-12/h2-5,8,16H,7H2,1H3,(H2,15,17,18)
InChIKeyDSAOKNJVVJFZEJ-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.19
Rot. Bonds4

About 5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide

5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide (PubChem CID 79606563) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide
PubChem CID79606563
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide
SMILESCc1ccc(NCc2cc(C#N)cs2)cc1S(N)(=O)=O
InChIInChI=1S/C13H13N3O2S2/c1-9-2-3-11(5-13(9)20(15,17)18)16-7-12-4-10(6-14)8-19-12/h2-5,8,16H,7H2,1H3,(H2,15,17,18)
InChIKeyDSAOKNJVVJFZEJ-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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Related Compounds

3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide
CID 79613516
3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide
CID 79606119
3-[(4-cyanothiophen-2-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 79611395
ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
CID 79613906
5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile
CID 79613664
3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide
CID 79614192
5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79614520
2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide
CID 79613768
5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile
CID 79553695
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile
CID 115925174
3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid
CID 79614253

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide (CID 79606563) is 5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide is Cc1ccc(NCc2cc(C#N)cs2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide?
The InChIKey is DSAOKNJVVJFZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-9-2-3-11(5-13(9)20(15,17)18)16-7-12-4-10(6-14)8-19-12/h2-5,8,16H,7H2,1H3,(H2,15,17,18).
What are the key properties of 5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide?
5-[(4-cyanothiophen-2-yl)methylamino]-2-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 5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 79606563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).