N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide

C14H22ClNO3S — CID 60958697

IUPACN-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCCCCN(CCO)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C14H22ClNO3S/c1-2-3-10-16(11-12-17)20(18,19)14-6-4-13(5-7-14)8-9-15/h4-7,17H,2-3,8-12H2,1H3
InChIKeyTYTUEQOGEULYAR-UHFFFAOYSA-N
MW319.85 g/mol
LogP2.25
Rot. Bonds9

About N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide

N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 60958697) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID60958697
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC NameN-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCCCCN(CCO)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C14H22ClNO3S/c1-2-3-10-16(11-12-17)20(18,19)14-6-4-13(5-7-14)8-9-15/h4-7,17H,2-3,8-12H2,1H3
InChIKeyTYTUEQOGEULYAR-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 54877176
N-butyl-N-(2-hydroxyethyl)-4-propan-2-ylbenzenesulfonamide
CID 61448379
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
4-(1-aminoethyl)-N-butyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61447802
4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 63409305
N-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 61447827
2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide
CID 61042103
N-butyl-3,5-dichloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448011
N-butyl-3-chloro-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448131
3-bromo-N-butyl-4-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 106546170
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
4-dodecyl-N-[6-[(4-dodecylphenyl)sulfonyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]hexyl]-N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide
CID 122370740

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide (CID 60958697) is N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide is CCCCN(CCO)S(=O)(=O)c1ccc(CCCl)cc1.
What is the InChIKey of N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is TYTUEQOGEULYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S/c1-2-3-10-16(11-12-17)20(18,19)14-6-4-13(5-7-14)8-9-15/h4-7,17H,2-3,8-12H2,1H3.
What are the key properties of N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide?
N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 319.85 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 60958697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).