2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide

C19H31ClN2O4S — CID 168639691

IUPAC2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide
SMILESCC(O)CN(C1CCC(C)CC1)S(=O)(=O)c1ccccc1NCC(O)CCl
InChIInChI=1S/C19H31ClN2O4S/c1-14-7-9-16(10-8-14)22(13-15(2)23)27(25,26)19-6-4-3-5-18(19)21-12-17(24)11-20/h3-6,14-17,21,23-24H,7-13H2,1-2H3
InChIKeyJLZILWLQWNTBHT-UHFFFAOYSA-N
MW418.99 g/mol
LogP2.65
Rot. Bonds9

About 2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide

2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide (PubChem CID 168639691) has the molecular formula C19H31ClN2O4S and a molecular weight of 418.99 g/mol. Its IUPAC name is 2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide
PubChem CID168639691
Molecular FormulaC19H31ClN2O4S
Molecular Weight418.99 g/mol
Exact Mass418.17
IUPAC Name2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide
SMILESCC(O)CN(C1CCC(C)CC1)S(=O)(=O)c1ccccc1NCC(O)CCl
InChIInChI=1S/C19H31ClN2O4S/c1-14-7-9-16(10-8-14)22(13-15(2)23)27(25,26)19-6-4-3-5-18(19)21-12-17(24)11-20/h3-6,14-17,21,23-24H,7-13H2,1-2H3
InChIKeyJLZILWLQWNTBHT-UHFFFAOYSA-N
XLogP2.65
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide?
The IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide (CID 168639691) is 2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide.
What is the SMILES notation for 2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide?
The canonical SMILES for 2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide is CC(O)CN(C1CCC(C)CC1)S(=O)(=O)c1ccccc1NCC(O)CCl.
What is the InChIKey of 2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide?
The InChIKey is JLZILWLQWNTBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN2O4S/c1-14-7-9-16(10-8-14)22(13-15(2)23)27(25,26)19-6-4-3-5-18(19)21-12-17(24)11-20/h3-6,14-17,21,23-24H,7-13H2,1-2H3.
What are the key properties of 2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide?
2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide has a molecular weight of 418.99 g/mol, XLogP of 2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide is sourced from PubChem (CID 168639691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).