N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide

C12H8BrClN2O2S2 — CID 115598090

IUPACN-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCc2sccc2Br)cc1Cl
InChIInChI=1S/C12H8BrClN2O2S2/c13-10-3-4-19-12(10)7-16-20(17,18)9-2-1-8(6-15)11(14)5-9/h1-5,16H,7H2
InChIKeyZXCGFOGRFQQLDQ-UHFFFAOYSA-N
MW391.70 g/mol
LogP3.51
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide

N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide (PubChem CID 115598090) has the molecular formula C12H8BrClN2O2S2 and a molecular weight of 391.70 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide
PubChem CID115598090
Molecular FormulaC12H8BrClN2O2S2
Molecular Weight391.70 g/mol
Exact Mass389.89
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCc2sccc2Br)cc1Cl
InChIInChI=1S/C12H8BrClN2O2S2/c13-10-3-4-19-12(10)7-16-20(17,18)9-2-1-8(6-15)11(14)5-9/h1-5,16H,7H2
InChIKeyZXCGFOGRFQQLDQ-UHFFFAOYSA-N
XLogP3.51
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.70
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 115598540
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 75431033
3-chloro-4-cyano-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 115588749
2-[(3-chloro-4-cyanophenyl)sulfonylamino]acetic acid
CID 112685913
3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 112686409
3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 115591016
3-chloro-4-cyano-N-(3-iodopropyl)benzenesulfonamide
CID 106442080
3-chloro-N-(2-chloroprop-2-enyl)-4-cyanobenzenesulfonamide
CID 115638510
3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide
CID 103737647
3-chloro-4-cyano-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 115588783
3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
CID 112703431
3-chloro-4-cyano-N-(6-hydroxyhexyl)benzenesulfonamide
CID 103918322

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide (CID 115598090) is N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCc2sccc2Br)cc1Cl.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide?
The InChIKey is ZXCGFOGRFQQLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O2S2/c13-10-3-4-19-12(10)7-16-20(17,18)9-2-1-8(6-15)11(14)5-9/h1-5,16H,7H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide?
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide has a molecular weight of 391.70 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide is sourced from PubChem (CID 115598090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).