N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide

C14H20ClN3O2S — CID 103989367

IUPACN-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide
SMILESCCC(C)N(C)CCNS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C14H20ClN3O2S/c1-4-11(2)18(3)8-7-17-21(19,20)14-6-5-12(10-16)9-13(14)15/h5-6,9,11,17H,4,7-8H2,1-3H3
InChIKeyKPWUNKUORJYYDC-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.22
Rot. Bonds7

About N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide

N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide (PubChem CID 103989367) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide
PubChem CID103989367
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC NameN-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide
SMILESCCC(C)N(C)CCNS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C14H20ClN3O2S/c1-4-11(2)18(3)8-7-17-21(19,20)14-6-5-12(10-16)9-13(14)15/h5-6,9,11,17H,4,7-8H2,1-3H3
InChIKeyKPWUNKUORJYYDC-UHFFFAOYSA-N
XLogP2.22
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 103989185
2-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697491
N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide
CID 103989243
2-chloro-4-cyano-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 103989875
2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103990107
2-chloro-4-cyano-N-(3-cyclopropylpropyl)benzenesulfonamide
CID 103989437
5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106035216
2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide
CID 114942473
2-chloro-4-cyano-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 103989310
2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 103989140
2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 103989505
4-(aminomethyl)-2-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]benzenesulfonamide
CID 106094270

Frequently Asked Questions

What is the IUPAC name of N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide?
The IUPAC name of N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide (CID 103989367) is N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide?
The canonical SMILES for N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide is CCC(C)N(C)CCNS(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide?
The InChIKey is KPWUNKUORJYYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c1-4-11(2)18(3)8-7-17-21(19,20)14-6-5-12(10-16)9-13(14)15/h5-6,9,11,17H,4,7-8H2,1-3H3.
What are the key properties of N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide?
N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide has a molecular weight of 329.85 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide is sourced from PubChem (CID 103989367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).