cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate

C17H21NO5S — CID 57164735

IUPACcyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate
SMILESCC#CCOc1ccc(S(=O)(=O)NC(=O)OC2CCCCC2)cc1
InChIInChI=1S/C17H21NO5S/c1-2-3-13-22-14-9-11-16(12-10-14)24(20,21)18-17(19)23-15-7-5-4-6-8-15/h9-12,15H,4-8,13H2,1H3,(H,18,19)
InChIKeyBLMSYKYIUNOIEW-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.84
Rot. Bonds5

About cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate

cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate (PubChem CID 57164735) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate.

Molecular Properties

Compound Namecyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate
PubChem CID57164735
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Namecyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate
SMILESCC#CCOc1ccc(S(=O)(=O)NC(=O)OC2CCCCC2)cc1
InChIInChI=1S/C17H21NO5S/c1-2-3-13-22-14-9-11-16(12-10-14)24(20,21)18-17(19)23-15-7-5-4-6-8-15/h9-12,15H,4-8,13H2,1H3,(H,18,19)
InChIKeyBLMSYKYIUNOIEW-UHFFFAOYSA-N
XLogP2.84
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 70215750
[(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate
CID 86587114
methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 54394859
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol
CID 25138255
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxybutanediamide
CID 10316165
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 68884322
N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid
CID 2944317
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387
2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide
CID 139930585
methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
CID 86675012
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylsulfanylbutanamide
CID 10271493

Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate?
The IUPAC name of cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate (CID 57164735) is cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate.
What is the SMILES notation for cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate?
The canonical SMILES for cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate is CC#CCOc1ccc(S(=O)(=O)NC(=O)OC2CCCCC2)cc1.
What is the InChIKey of cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate?
The InChIKey is BLMSYKYIUNOIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-2-3-13-22-14-9-11-16(12-10-14)24(20,21)18-17(19)23-15-7-5-4-6-8-15/h9-12,15H,4-8,13H2,1H3,(H,18,19).
What are the key properties of cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate?
cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate has a molecular weight of 351.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate is sourced from PubChem (CID 57164735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).