1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol

C12H17Cl2NO3S — CID 115476449

IUPAC1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2NO3S/c1-2-5-15-7-9(16)8-19(17,18)10-3-4-11(13)12(14)6-10/h3-4,6,9,15-16H,2,5,7-8H2,1H3
InChIKeyLSAYZAYXOJFFOC-UHFFFAOYSA-N
MW326.25 g/mol
LogP2.13
Rot. Bonds7

About 1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol

1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol (PubChem CID 115476449) has the molecular formula C12H17Cl2NO3S and a molecular weight of 326.25 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol
PubChem CID115476449
Molecular FormulaC12H17Cl2NO3S
Molecular Weight326.25 g/mol
Exact Mass325.03
IUPAC Name1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2NO3S/c1-2-5-15-7-9(16)8-19(17,18)10-3-4-11(13)12(14)6-10/h3-4,6,9,15-16H,2,5,7-8H2,1H3
InChIKeyLSAYZAYXOJFFOC-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol
CID 115476465
1-(2,4-difluorophenyl)sulfonyl-3-(propylamino)propan-2-ol
CID 115476595
1-(ethylamino)-3-(4-propan-2-ylphenyl)sulfonylpropan-2-ol
CID 115476457
1-(2,5-dichlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol
CID 115476512
1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol
CID 115476603
1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
CID 115477531
1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol
CID 115476729
(2S)-1-(4-chlorophenyl)sulfonyl-3-(3,4-dichlorophenoxy)propan-2-ol
CID 6976971
(1S)-2-(4-chlorophenyl)sulfonyl-1-(3,4-dichlorophenyl)ethanol
CID 7085860
3,4-dichloro-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 8893168
2-(butylamino)-1-(3,4-dichlorophenyl)ethanol
CID 82315757
2-chloro-4-ethylsulfonyl-1-methylbenzene
CID 21187106

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol (CID 115476449) is 1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol is CCCNCC(O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol?
The InChIKey is LSAYZAYXOJFFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO3S/c1-2-5-15-7-9(16)8-19(17,18)10-3-4-11(13)12(14)6-10/h3-4,6,9,15-16H,2,5,7-8H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol?
1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol has a molecular weight of 326.25 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol is sourced from PubChem (CID 115476449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).