2-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide

C13H15BrN2O2S — CID 61216587

IUPAC2-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide
SMILESCC(C)(C#N)N(C1CC1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C13H15BrN2O2S/c1-13(2,9-15)16(10-7-8-10)19(17,18)12-6-4-3-5-11(12)14/h3-6,10H,7-8H2,1-2H3
InChIKeySOVAYGCHYAHOBW-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.90
Rot. Bonds4

About 2-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide

2-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide (PubChem CID 61216587) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide
PubChem CID61216587
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name2-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide
SMILESCC(C)(C#N)N(C1CC1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C13H15BrN2O2S/c1-13(2,9-15)16(10-7-8-10)19(17,18)12-6-4-3-5-11(12)14/h3-6,10H,7-8H2,1-2H3
InChIKeySOVAYGCHYAHOBW-UHFFFAOYSA-N
XLogP2.90
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanopropan-2-yl)-N-cyclopropyl-2-fluorobenzenesulfonamide
CID 61215504
5-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylthiophene-2-sulfonamide
CID 61392309
2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-3-sulfonamide
CID 61215503
4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide
CID 65481779
2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide
CID 60751139
2-bromo-N-cyclopropyl-N-(oxan-4-yl)benzenesulfonamide
CID 90313297
cyclopropyl N-(2-bromophenyl)sulfonyl-N-tert-butylcarbamate
CID 90776107
N-(4-aminocyclohexyl)-2-bromo-N-propylbenzenesulfonamide
CID 79117102
2-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 6734789
2-bromo-N-cyclopentyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 61216934
2-cyano-N-cyclopropyl-N-methylbenzenesulfonamide
CID 43247485
2-bromo-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)benzenesulfonamide
CID 55860528

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide (CID 61216587) is 2-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide is CC(C)(C#N)N(C1CC1)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide?
The InChIKey is SOVAYGCHYAHOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-13(2,9-15)16(10-7-8-10)19(17,18)12-6-4-3-5-11(12)14/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 2-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide?
2-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide has a molecular weight of 343.25 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 61216587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).