ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate

C15H23NO4S — CID 163464803

IUPACethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
SMILESCCOC(=O)N(CCC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23NO4S/c1-5-20-15(17)16(11-10-12(2)3)21(18,19)14-8-6-13(4)7-9-14/h6-9,12H,5,10-11H2,1-4H3
InChIKeyBRPWJGGNZPPHPH-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.19
Rot. Bonds6

About ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate

ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 163464803) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID163464803
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Nameethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
SMILESCCOC(=O)N(CCC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23NO4S/c1-5-20-15(17)16(11-10-12(2)3)21(18,19)14-8-6-13(4)7-9-14/h6-9,12H,5,10-11H2,1-4H3
InChIKeyBRPWJGGNZPPHPH-UHFFFAOYSA-N
XLogP3.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
4-methyl-N-(2-methylpropyl)benzenesulfonohydrazide
CID 174431578
ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 143603287
N-(benzenesulfonyl)-N-(3-methylbutyl)acetamide
CID 118271385
1-butyl-1-(4-methylphenyl)sulfonylurea
CID 54549158
ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate
CID 10663093
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
diphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 143603286
ethyl N-(benzenesulfonyl)-N-propan-2-ylcarbamate
CID 54135692
tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 10551649
2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid
CID 82326517

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate (CID 163464803) is ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate is CCOC(=O)N(CCC(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is BRPWJGGNZPPHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-5-20-15(17)16(11-10-12(2)3)21(18,19)14-8-6-13(4)7-9-14/h6-9,12H,5,10-11H2,1-4H3.
What are the key properties of ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate?
ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 313.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 163464803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).