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

C12H14N2O5S — CID 114465638

IUPACmethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)Nc1ccc(C#CCCO)cc1
InChIInChI=1S/C12H14N2O5S/c1-19-12(16)14-20(17,18)13-11-7-5-10(6-8-11)4-2-3-9-15/h5-8,13,15H,3,9H2,1H3,(H,14,16)
InChIKeyBQWKZXMCEIWQGM-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.43
Rot. Bonds4

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

methyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate (PubChem CID 114465638) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is methyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
PubChem CID114465638
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Namemethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)Nc1ccc(C#CCCO)cc1
InChIInChI=1S/C12H14N2O5S/c1-19-12(16)14-20(17,18)13-11-7-5-10(6-8-11)4-2-3-9-15/h5-8,13,15H,3,9H2,1H3,(H,14,16)
InChIKeyBQWKZXMCEIWQGM-UHFFFAOYSA-N
XLogP0.43
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.43
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

ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465640
methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465765
N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 54922638
ethyl N-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465642
N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60804040
methyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate
CID 114466361
methyl N-[(4-acetylphenyl)sulfamoyl]carbamate
CID 115872551
methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate
CID 114465787
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpropanamide
CID 54922436
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103415474
N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 60803690
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide
CID 60804215

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate?
The IUPAC name of methyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate (CID 114465638) is methyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate.
What is the SMILES notation for methyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate?
The canonical SMILES for methyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate is COC(=O)NS(=O)(=O)Nc1ccc(C#CCCO)cc1.
What is the InChIKey of methyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate?
The InChIKey is BQWKZXMCEIWQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-19-12(16)14-20(17,18)13-11-7-5-10(6-8-11)4-2-3-9-15/h5-8,13,15H,3,9H2,1H3,(H,14,16).
What are the key properties of methyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate?
methyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate has a molecular weight of 298.32 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate is sourced from PubChem (CID 114465638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).