tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate

C13H18ClNO4S — CID 10358605

IUPACtert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO4S/c1-5-15(12(16)19-13(2,3)4)20(17,18)11-8-6-10(14)7-9-11/h6-9H,5H2,1-4H3
InChIKeyNPHMEVJXSKNTJX-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate

tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate (PubChem CID 10358605) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate
PubChem CID10358605
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Nametert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO4S/c1-5-15(12(16)19-13(2,3)4)20(17,18)11-8-6-10(14)7-9-11/h6-9H,5H2,1-4H3
InChIKeyNPHMEVJXSKNTJX-UHFFFAOYSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
CID 1484576
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
(2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
CID 57119776
tert-butyl 4-[2-[(4-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxymethyl]hept-6-enoate
CID 67912183
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420
N-(4-chlorophenyl)sulfonyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclopropanecarboxamide
CID 100676001
tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
CID 87186979
4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide
CID 171725644
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 10596129
tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate
CID 11812570
methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 101071338
tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate
CID 22275971

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate?
The IUPAC name of tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate (CID 10358605) is tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate?
The InChIKey is NPHMEVJXSKNTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-5-15(12(16)19-13(2,3)4)20(17,18)11-8-6-10(14)7-9-11/h6-9H,5H2,1-4H3.
What are the key properties of tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate?
tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate has a molecular weight of 319.81 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate is sourced from PubChem (CID 10358605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).