N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide

C13H11BrN2O2S2 — CID 47318833

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide
SMILESCN(Cc1cc(Br)cs1)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C13H11BrN2O2S2/c1-16(8-12-6-11(14)9-19-12)20(17,18)13-5-3-2-4-10(13)7-15/h2-6,9H,8H2,1H3
InChIKeySEBNMFBVJZFMEX-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.20
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide

N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide (PubChem CID 47318833) has the molecular formula C13H11BrN2O2S2 and a molecular weight of 371.28 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide
PubChem CID47318833
Molecular FormulaC13H11BrN2O2S2
Molecular Weight371.28 g/mol
Exact Mass369.94
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide
SMILESCN(Cc1cc(Br)cs1)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C13H11BrN2O2S2/c1-16(8-12-6-11(14)9-19-12)20(17,18)13-5-3-2-4-10(13)7-15/h2-6,9H,8H2,1H3
InChIKeySEBNMFBVJZFMEX-UHFFFAOYSA-N
XLogP3.20
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid
CID 60951029
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide
CID 63420338
2-cyano-N-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 43420467
2-cyano-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 60961531
2-cyano-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 110870140
2-cyano-N,N-bis(thiophen-2-ylmethyl)benzenesulfonamide
CID 8801780
N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethylthiophene-2-sulfonamide
CID 47318970
2-[(2-cyanophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 9356240
(6-bromonaphthalen-2-yl) 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate
CID 36704414
N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 102919792
2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide
CID 47086291
N-[(4-bromothiophen-2-yl)methyl]-3,4-dichloro-N-methylbenzenesulfonamide
CID 61073955

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide (CID 47318833) is N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide is CN(Cc1cc(Br)cs1)S(=O)(=O)c1ccccc1C#N.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide?
The InChIKey is SEBNMFBVJZFMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S2/c1-16(8-12-6-11(14)9-19-12)20(17,18)13-5-3-2-4-10(13)7-15/h2-6,9H,8H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide?
N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide has a molecular weight of 371.28 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide is sourced from PubChem (CID 47318833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).