4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide

C12H18ClNO4S — CID 54877176

IUPAC4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(CCCl)cc1)N(CCO)CCO
InChIInChI=1S/C12H18ClNO4S/c13-6-5-11-1-3-12(4-2-11)19(17,18)14(7-9-15)8-10-16/h1-4,15-16H,5-10H2
InChIKeySYBXHAFPFSGGED-UHFFFAOYSA-N
MW307.80 g/mol
LogP0.44
Rot. Bonds8

About 4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide

4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide (PubChem CID 54877176) has the molecular formula C12H18ClNO4S and a molecular weight of 307.80 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide
PubChem CID54877176
Molecular FormulaC12H18ClNO4S
Molecular Weight307.80 g/mol
Exact Mass307.06
IUPAC Name4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(CCCl)cc1)N(CCO)CCO
InChIInChI=1S/C12H18ClNO4S/c13-6-5-11-1-3-12(4-2-11)19(17,18)14(7-9-15)8-10-16/h1-4,15-16H,5-10H2
InChIKeySYBXHAFPFSGGED-UHFFFAOYSA-N
XLogP0.44
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 60958697
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
2-[[4-(2-chloroethyl)phenyl]sulfonyl-propylamino]-N-methylacetamide
CID 61042103
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
N-[[4-[2-hydroxyethyl(propyl)sulfamoyl]phenyl]methyl]acetamide
CID 61425416
N-benzyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 668951
4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43662620
4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 63409305
5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorobenzoate
CID 4577559
3-[benzenesulfonyl(2-hydroxyethyl)amino]propanoic acid
CID 82326480
4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 4209599
4-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 113317285

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide (CID 54877176) is 4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide is O=S(=O)(c1ccc(CCCl)cc1)N(CCO)CCO.
What is the InChIKey of 4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is SYBXHAFPFSGGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S/c13-6-5-11-1-3-12(4-2-11)19(17,18)14(7-9-15)8-10-16/h1-4,15-16H,5-10H2.
What are the key properties of 4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 307.80 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 54877176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).