3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide

C13H20ClNO3S — CID 54999331

IUPAC3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCO)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO3S/c1-3-12(4-2)15(8-9-16)19(17,18)13-7-5-6-11(14)10-13/h5-7,10,12,16H,3-4,8-9H2,1-2H3
InChIKeyFKOODZMJZCEQMV-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.51
Rot. Bonds7

About 3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide

3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide (PubChem CID 54999331) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
PubChem CID54999331
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Name3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCO)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO3S/c1-3-12(4-2)15(8-9-16)19(17,18)13-7-5-6-11(14)10-13/h5-7,10,12,16H,3-4,8-9H2,1-2H3
InChIKeyFKOODZMJZCEQMV-UHFFFAOYSA-N
XLogP2.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide
CID 80674481
3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 63288634
4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 55208489
3-bromo-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 3702166
N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 55243728
3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 142417239
2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
CID 75471854
3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
CID 54992999
2-fluoro-N-(2-hydroxyethyl)-N-pentan-3-yl-5-(trifluoromethyl)benzenesulfonamide
CID 75471853
N-(3-chlorophenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]acetamide
CID 62014688
3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79489344
3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 107343425

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide (CID 54999331) is 3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(CCO)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is FKOODZMJZCEQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-3-12(4-2)15(8-9-16)19(17,18)13-7-5-6-11(14)10-13/h5-7,10,12,16H,3-4,8-9H2,1-2H3.
What are the key properties of 3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide?
3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 305.83 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 54999331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).