methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate

C12H13FN2O5S — CID 114465765

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

About methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate

methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate (PubChem CID 114465765) has the molecular formula C12H13FN2O5S and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
PubChem CID114465765
Molecular FormulaC12H13FN2O5S
Molecular Weight316.31 g/mol
Exact Mass316.05
IUPAC Namemethyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)Nc1ccc(F)c(C#CCCO)c1
InChIInChI=1S/C12H13FN2O5S/c1-20-12(17)15-21(18,19)14-10-5-6-11(13)9(8-10)4-2-3-7-16/h5-6,8,14,16H,3,7H2,1H3,(H,15,17)
InChIKeyKHMONDFONBFCEC-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

methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate
CID 104780900
methyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465638
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 104780935
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxyacetamide
CID 104780644
methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate
CID 114465787
ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465640
ethyl N-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465642
(E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid
CID 114466175
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]cyclobutanecarboxamide
CID 104780641
3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114812028
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
CID 102922448
propyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 112738643

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate?
The IUPAC name of methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate (CID 114465765) is methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate.
What is the SMILES notation for methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate?
The canonical SMILES for methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate is COC(=O)NS(=O)(=O)Nc1ccc(F)c(C#CCCO)c1.
What is the InChIKey of methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate?
The InChIKey is KHMONDFONBFCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5S/c1-20-12(17)15-21(18,19)14-10-5-6-11(13)9(8-10)4-2-3-7-16/h5-6,8,14,16H,3,7H2,1H3,(H,15,17).
What are the key properties of methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate?
methyl N-[[4-fluoro-3-(4-hydroxybut-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 methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate is sourced from PubChem (CID 114465765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).