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

C16H19ClN2O3S — CID 168637649

IUPAC3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(NCC(O)CCl)c2)cc1
InChIInChI=1S/C16H19ClN2O3S/c1-12-5-7-13(8-6-12)19-23(21,22)16-4-2-3-14(9-16)18-11-15(20)10-17/h2-9,15,18-20H,10-11H2,1H3
InChIKeyXEDZWVZEDGWQPN-UHFFFAOYSA-N
MW354.86 g/mol
LogP2.81
Rot. Bonds7

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

3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 168637649) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is 3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID168637649
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Name3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(NCC(O)CCl)c2)cc1
InChIInChI=1S/C16H19ClN2O3S/c1-12-5-7-13(8-6-12)19-23(21,22)16-4-2-3-14(9-16)18-11-15(20)10-17/h2-9,15,18-20H,10-11H2,1H3
InChIKeyXEDZWVZEDGWQPN-UHFFFAOYSA-N
XLogP2.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]methanesulfonamide
CID 168636645
4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 168638523
3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzamide
CID 168638185
1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol
CID 168638629
1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide
CID 49186392
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
1-chloro-3-(3-iodoanilino)propan-2-ol
CID 168641034
1-chloro-3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]propan-2-ol
CID 168637603
3-amino-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 134103318
4-methyl-N-[4-(2-methylpropylamino)phenyl]benzenesulfonamide
CID 112980396
N-[4-(1-hydroxyethyl)phenyl]-3-methylbenzenesulfonamide
CID 43508584
3-[(4-methylphenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 26499000

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide (CID 168637649) is 3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cccc(NCC(O)CCl)c2)cc1.
What is the InChIKey of 3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is XEDZWVZEDGWQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c1-12-5-7-13(8-6-12)19-23(21,22)16-4-2-3-14(9-16)18-11-15(20)10-17/h2-9,15,18-20H,10-11H2,1H3.
What are the key properties of 3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide?
3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 354.86 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 168637649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).