[(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate

C18H23NO5S — CID 86587114

IUPAC[(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate
SMILESCC#CCOc1ccc(S(=O)(=O)N(C)OC(=O)C2CCCCC2)cc1
InChIInChI=1S/C18H23NO5S/c1-3-4-14-23-16-10-12-17(13-11-16)25(21,22)19(2)24-18(20)15-8-6-5-7-9-15/h10-13,15H,5-9,14H2,1-2H3
InChIKeyBYXLQBFDSXNGFO-UHFFFAOYSA-N
MW365.45 g/mol
LogP2.75
Rot. Bonds6

About [(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate

[(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate (PubChem CID 86587114) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is [(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate
PubChem CID86587114
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name[(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate
SMILESCC#CCOc1ccc(S(=O)(=O)N(C)OC(=O)C2CCCCC2)cc1
InChIInChI=1S/C18H23NO5S/c1-3-4-14-23-16-10-12-17(13-11-16)25(21,22)19(2)24-18(20)15-8-6-5-7-9-15/h10-13,15H,5-9,14H2,1-2H3
InChIKeyBYXLQBFDSXNGFO-UHFFFAOYSA-N
XLogP2.75
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate
CID 57164735
4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 18357026
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylsulfanylbutanamide
CID 10271493
cis-(1S,2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 70215750
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 68884322
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid
CID 141027126
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-2-(4-pyrrolidin-1-yloxyphenyl)acetamide
CID 57059644
2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-N-hydroxy-3-methylbutanamide
CID 10222386
3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol
CID 25138255
[[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate
CID 54493564
methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate
CID 22644706

Frequently Asked Questions

What is the IUPAC name of [(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate?
The IUPAC name of [(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate (CID 86587114) is [(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate.
What is the SMILES notation for [(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate?
The canonical SMILES for [(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate is CC#CCOc1ccc(S(=O)(=O)N(C)OC(=O)C2CCCCC2)cc1.
What is the InChIKey of [(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate?
The InChIKey is BYXLQBFDSXNGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-3-4-14-23-16-10-12-17(13-11-16)25(21,22)19(2)24-18(20)15-8-6-5-7-9-15/h10-13,15H,5-9,14H2,1-2H3.
What are the key properties of [(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate?
[(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate has a molecular weight of 365.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate is sourced from PubChem (CID 86587114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).