1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol

C14H22ClN3O3S — CID 168638629

IUPAC1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol
SMILESCN1CCN(S(=O)(=O)c2cccc(NCC(O)CCl)c2)CC1
InChIInChI=1S/C14H22ClN3O3S/c1-17-5-7-18(8-6-17)22(20,21)14-4-2-3-12(9-14)16-11-13(19)10-15/h2-4,9,13,16,19H,5-8,10-11H2,1H3
InChIKeyYIKBYZIWPLSSML-UHFFFAOYSA-N
MW347.87 g/mol
LogP0.63
Rot. Bonds6

About 1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol

1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol (PubChem CID 168638629) has the molecular formula C14H22ClN3O3S and a molecular weight of 347.87 g/mol. Its IUPAC name is 1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol
PubChem CID168638629
Molecular FormulaC14H22ClN3O3S
Molecular Weight347.87 g/mol
Exact Mass347.11
IUPAC Name1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol
SMILESCN1CCN(S(=O)(=O)c2cccc(NCC(O)CCl)c2)CC1
InChIInChI=1S/C14H22ClN3O3S/c1-17-5-7-18(8-6-17)22(20,21)14-4-2-3-12(9-14)16-11-13(19)10-15/h2-4,9,13,16,19H,5-8,10-11H2,1H3
InChIKeyYIKBYZIWPLSSML-UHFFFAOYSA-N
XLogP0.63
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]sulfonylpiperidine-2-carboxylic acid
CID 168639353
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylaniline
CID 168582949
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;dihydrochloride
CID 119864412
2-cyano-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 168522127
2-amino-2-methyl-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pentanamide
CID 119864454
(2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide
CID 119876376
6-methyl-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyridine-2-carboxamide
CID 60581974
2-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pentanamide
CID 119876362
2-(diethylamino)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenylacetamide
CID 56540390
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 119946832
1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
CID 146123845
1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
CID 146123982

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol (CID 168638629) is 1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol is CN1CCN(S(=O)(=O)c2cccc(NCC(O)CCl)c2)CC1.
What is the InChIKey of 1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol?
The InChIKey is YIKBYZIWPLSSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O3S/c1-17-5-7-18(8-6-17)22(20,21)14-4-2-3-12(9-14)16-11-13(19)10-15/h2-4,9,13,16,19H,5-8,10-11H2,1H3.
What are the key properties of 1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol?
1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol has a molecular weight of 347.87 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol is sourced from PubChem (CID 168638629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).