N-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide

C15H24ClNO2S — CID 80688480

IUPACN-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide
SMILESCCC(CC)N(CCCl)S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C15H24ClNO2S/c1-3-15(4-2)17(12-11-16)20(18,19)13-10-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3
InChIKeyZFGHJNAYYLWNGS-UHFFFAOYSA-N
MW317.88 g/mol
LogP3.29
Rot. Bonds9

About N-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide

N-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide (PubChem CID 80688480) has the molecular formula C15H24ClNO2S and a molecular weight of 317.88 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide
PubChem CID80688480
Molecular FormulaC15H24ClNO2S
Molecular Weight317.88 g/mol
Exact Mass317.12
IUPAC NameN-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide
SMILESCCC(CC)N(CCCl)S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C15H24ClNO2S/c1-3-15(4-2)17(12-11-16)20(18,19)13-10-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3
InChIKeyZFGHJNAYYLWNGS-UHFFFAOYSA-N
XLogP3.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.88
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-N-pentan-3-yl-2-pyridin-2-ylethanesulfonamide
CID 63400421
N-(2-chloroethyl)-N-pentan-3-yl-1H-pyrazole-5-sulfonamide
CID 102693931
2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide
CID 63400840
N-(1-amino-2-methylpropan-2-yl)-2-phenyl-N-propylethanesulfonamide
CID 80686235
N-(2-chlorocyclohexyl)-N-methyl-2-phenylethanesulfonamide
CID 102638725
N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide
CID 106170107
3-[(1R)-1-chloropropyl]sulfonylpropylbenzene
CID 94036807
N-(2,2-dimethylpropyl)-N-methyl-2-phenylethanesulfonamide
CID 110669403
N-methyl-2-phenyl-N-(2-piperidin-1-ylethyl)ethanesulfonamide
CID 110753480
N-[3-(aminomethyl)pentan-3-yl]-N-methyl-2-phenylethanesulfonamide
CID 80686528
4-[methyl(2-phenylethylsulfonyl)amino]butanoic acid
CID 39385608
N-(1-chloropropan-2-yl)-2-phenylethanesulfonamide
CID 80688482

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide (CID 80688480) is N-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide is CCC(CC)N(CCCl)S(=O)(=O)CCc1ccccc1.
What is the InChIKey of N-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide?
The InChIKey is ZFGHJNAYYLWNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2S/c1-3-15(4-2)17(12-11-16)20(18,19)13-10-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide?
N-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide has a molecular weight of 317.88 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-pentan-3-yl-2-phenylethanesulfonamide is sourced from PubChem (CID 80688480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).