N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide

C12H16ClN3O2S — CID 80704916

IUPACN-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide
SMILESCC(C)C(N)CNS(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C12H16ClN3O2S/c1-8(2)11(15)7-16-19(17,18)12-5-9(6-14)3-4-10(12)13/h3-5,8,11,16H,7,15H2,1-2H3
InChIKeyYAJDEARQXCOGPT-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.47
Rot. Bonds5

About N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide

N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide (PubChem CID 80704916) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide
PubChem CID80704916
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC NameN-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide
SMILESCC(C)C(N)CNS(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C12H16ClN3O2S/c1-8(2)11(15)7-16-19(17,18)12-5-9(6-14)3-4-10(12)13/h3-5,8,11,16H,7,15H2,1-2H3
InChIKeyYAJDEARQXCOGPT-UHFFFAOYSA-N
XLogP1.47
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-cyano-N-(2-cyanopropyl)benzenesulfonamide
CID 80704391
2-chloro-5-cyano-N-ethylbenzenesulfonamide
CID 80704238
2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide
CID 104919448
N-(2-aminoethyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704011
2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide
CID 115325652
2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide
CID 80704394
2-chloro-5-cyano-N-(2-oxopropyl)benzenesulfonamide
CID 80704539
2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 104918508
2-chloro-5-cyano-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 80704766
2-chloro-5-cyano-N-octylbenzenesulfonamide
CID 115568164
2-chloro-5-cyano-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 104918532
N-(3-bromopropyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704321

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide?
The IUPAC name of N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide (CID 80704916) is N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide.
What is the SMILES notation for N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide?
The canonical SMILES for N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide is CC(C)C(N)CNS(=O)(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide?
The InChIKey is YAJDEARQXCOGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-8(2)11(15)7-16-19(17,18)12-5-9(6-14)3-4-10(12)13/h3-5,8,11,16H,7,15H2,1-2H3.
What are the key properties of N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide?
N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide has a molecular weight of 301.80 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide is sourced from PubChem (CID 80704916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).