ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate

C12H13FN2O5S — CID 114465625

IUPACethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)Nc1ccc(F)cc1C#CCO
InChIInChI=1S/C12H13FN2O5S/c1-2-20-12(17)15-21(18,19)14-11-6-5-10(13)8-9(11)4-3-7-16/h5-6,8,14,16H,2,7H2,1H3,(H,15,17)
InChIKeyIDRBFHRSZZSGNC-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.57
Rot. Bonds4

About ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate

ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate (PubChem CID 114465625) has the molecular formula C12H13FN2O5S and a molecular weight of 316.31 g/mol. Its IUPAC name is ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate
PubChem CID114465625
Molecular FormulaC12H13FN2O5S
Molecular Weight316.31 g/mol
Exact Mass316.05
IUPAC Nameethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)Nc1ccc(F)cc1C#CCO
InChIInChI=1S/C12H13FN2O5S/c1-2-20-12(17)15-21(18,19)14-11-6-5-10(13)8-9(11)4-3-7-16/h5-6,8,14,16H,2,7H2,1H3,(H,15,17)
InChIKeyIDRBFHRSZZSGNC-UHFFFAOYSA-N
XLogP0.57
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
CID 54922451
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpropane-2-sulfonamide
CID 55232817
1-(dimethylsulfamoylamino)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene
CID 54922497
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide
CID 60814929
ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate
CID 60813703
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
CID 63856972
2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 54922634
ethyl N-[[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]sulfamoyl]carbamate
CID 114465630
ethyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 104780921
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
CID 104520912
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 60804187
1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea
CID 54922681

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate?
The IUPAC name of ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate (CID 114465625) is ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate?
The canonical SMILES for ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate is CCOC(=O)NS(=O)(=O)Nc1ccc(F)cc1C#CCO.
What is the InChIKey of ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate?
The InChIKey is IDRBFHRSZZSGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5S/c1-2-20-12(17)15-21(18,19)14-11-6-5-10(13)8-9(11)4-3-7-16/h5-6,8,14,16H,2,7H2,1H3,(H,15,17).
What are the key properties of ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate?
ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate has a molecular weight of 316.31 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate is sourced from PubChem (CID 114465625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).