3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol

C12H15ClN2O3S — CID 114811993

IUPAC3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol
SMILESCC(C)NS(=O)(=O)Nc1cc(Cl)ccc1C#CCO
InChIInChI=1S/C12H15ClN2O3S/c1-9(2)14-19(17,18)15-12-8-11(13)6-5-10(12)4-3-7-16/h5-6,8-9,14-16H,7H2,1-2H3
InChIKeyPWOMYMGOVAWNFW-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.34
Rot. Bonds4

About 3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol

3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol (PubChem CID 114811993) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol
PubChem CID114811993
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol
SMILESCC(C)NS(=O)(=O)Nc1cc(Cl)ccc1C#CCO
InChIInChI=1S/C12H15ClN2O3S/c1-9(2)14-19(17,18)15-12-8-11(13)6-5-10(12)4-3-7-16/h5-6,8-9,14-16H,7H2,1-2H3
InChIKeyPWOMYMGOVAWNFW-UHFFFAOYSA-N
XLogP1.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide
CID 82843377
2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline
CID 114812232
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
CID 81280257
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828211
4-chloro-1-(4-hydroxybut-1-ynyl)-2-(sulfamoylamino)benzene
CID 114959515
3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816371
1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 81280281
2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline
CID 114812221
2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline
CID 114812041
3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol
CID 114812018
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide
CID 81281301
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824265

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol (CID 114811993) is 3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol is CC(C)NS(=O)(=O)Nc1cc(Cl)ccc1C#CCO.
What is the InChIKey of 3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The InChIKey is PWOMYMGOVAWNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-9(2)14-19(17,18)15-12-8-11(13)6-5-10(12)4-3-7-16/h5-6,8-9,14-16H,7H2,1-2H3.
What are the key properties of 3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol?
3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol has a molecular weight of 302.78 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114811993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).