benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate

C17H19NO4S — CID 1472747

IUPACbenzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
SMILESCc1ccc(S(=O)(=O)[C@@H](C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H19NO4S/c1-13-8-10-16(11-9-13)23(20,21)14(2)18-17(19)22-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyBWWOIRRCADHIIS-AWEZNQCLSA-N
MW333.41 g/mol
LogP3.04
Rot. Bonds5

About benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate

benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate (PubChem CID 1472747) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
PubChem CID1472747
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namebenzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
SMILESCc1ccc(S(=O)(=O)[C@@H](C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H19NO4S/c1-13-8-10-16(11-9-13)23(20,21)14(2)18-17(19)22-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyBWWOIRRCADHIIS-AWEZNQCLSA-N
XLogP3.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
CID 14949494
benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate
CID 14949493
benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate
CID 14949492
benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate
CID 25107614
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 10506252
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
CID 57357610
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate (CID 1472747) is benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate is Cc1ccc(S(=O)(=O)[C@@H](C)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate?
The InChIKey is BWWOIRRCADHIIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-13-8-10-16(11-9-13)23(20,21)14(2)18-17(19)22-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,18,19)/t14-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate?
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate has a molecular weight of 333.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate is sourced from PubChem (CID 1472747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).