3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol

C12H13F3N2O3S — CID 114811778

IUPAC3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol
SMILESO=S(=O)(NCc1ccc(C#CCO)cc1)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)9-17-21(19,20)16-8-11-5-3-10(4-6-11)2-1-7-18/h3-6,16-18H,7-9H2
InChIKeyISKHLVSUEBCJKH-UHFFFAOYSA-N
MW322.31 g/mol
LogP0.52
Rot. Bonds5

About 3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol

3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol (PubChem CID 114811778) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol
PubChem CID114811778
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol
SMILESO=S(=O)(NCc1ccc(C#CCO)cc1)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)9-17-21(19,20)16-8-11-5-3-10(4-6-11)2-1-7-18/h3-6,16-18H,7-9H2
InChIKeyISKHLVSUEBCJKH-UHFFFAOYSA-N
XLogP0.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 50.52
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

3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114812028
4-[4-[(cyclopropylsulfamoylamino)methyl]phenyl]but-3-yn-1-ol
CID 114811799
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
CID 55102917
N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 103464025
1-cyclopropyl-N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]methanesulfonamide
CID 64989407
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide
CID 63688636
2,2-difluoro-3-(2,2,2-trifluoroethylsulfamoylamino)propan-1-ol
CID 106170327
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63228015
2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide
CID 131900582
4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 63227870
4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione
CID 169485801
3-(4-fluorophenyl)prop-2-yn-1-ol
CID 2782698

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol (CID 114811778) is 3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol is O=S(=O)(NCc1ccc(C#CCO)cc1)NCC(F)(F)F.
What is the InChIKey of 3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is ISKHLVSUEBCJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c13-12(14,15)9-17-21(19,20)16-8-11-5-3-10(4-6-11)2-1-7-18/h3-6,16-18H,7-9H2.
What are the key properties of 3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol?
3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 322.31 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114811778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).