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

C12H10BrN3O2S2 — CID 79614192

IUPAC3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide
SMILESN#Cc1csc(CNc2ccc(S(N)(=O)=O)cc2Br)c1
InChIInChI=1S/C12H10BrN3O2S2/c13-11-4-10(20(15,17)18)1-2-12(11)16-6-9-3-8(5-14)7-19-9/h1-4,7,16H,6H2,(H2,15,17,18)
InChIKeyHJADLRATUZEKLU-UHFFFAOYSA-N
MW372.27 g/mol
LogP2.64
Rot. Bonds4

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

3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide (PubChem CID 79614192) has the molecular formula C12H10BrN3O2S2 and a molecular weight of 372.27 g/mol. Its IUPAC name is 3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide
PubChem CID79614192
Molecular FormulaC12H10BrN3O2S2
Molecular Weight372.27 g/mol
Exact Mass370.94
IUPAC Name3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide
SMILESN#Cc1csc(CNc2ccc(S(N)(=O)=O)cc2Br)c1
InChIInChI=1S/C12H10BrN3O2S2/c13-11-4-10(20(15,17)18)1-2-12(11)16-6-9-3-8(5-14)7-19-9/h1-4,7,16H,6H2,(H2,15,17,18)
InChIKeyHJADLRATUZEKLU-UHFFFAOYSA-N
XLogP2.64
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 52.64
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
5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 107787716
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 82702976
5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile
CID 79613842
3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide
CID 43745616
5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide
CID 79606563
5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile
CID 104814810
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
3-bromo-4-(1,3-thiazol-2-ylmethylamino)benzenesulfonamide
CID 55248530
2-[(4-cyanothiophen-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 79614705
5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613505

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide?
The IUPAC name of 3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide (CID 79614192) is 3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide is N#Cc1csc(CNc2ccc(S(N)(=O)=O)cc2Br)c1.
What is the InChIKey of 3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide?
The InChIKey is HJADLRATUZEKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2S2/c13-11-4-10(20(15,17)18)1-2-12(11)16-6-9-3-8(5-14)7-19-9/h1-4,7,16H,6H2,(H2,15,17,18).
What are the key properties of 3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide?
3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide has a molecular weight of 372.27 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 79614192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).