benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate

C19H23NO4S — CID 14949494

IUPACbenzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
SMILESCc1ccc(S(=O)(=O)C(NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C19H23NO4S/c1-14(2)18(25(22,23)17-11-9-15(3)10-12-17)20-19(21)24-13-16-7-5-4-6-8-16/h4-12,14,18H,13H2,1-3H3,(H,20,21)
InChIKeyMFKHVVFWRJSRLB-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.68
Rot. Bonds6

About benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate

benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate (PubChem CID 14949494) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
PubChem CID14949494
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Namebenzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
SMILESCc1ccc(S(=O)(=O)C(NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C19H23NO4S/c1-14(2)18(25(22,23)17-11-9-15(3)10-12-17)20-19(21)24-13-16-7-5-4-6-8-16/h4-12,14,18H,13H2,1-3H3,(H,20,21)
InChIKeyMFKHVVFWRJSRLB-UHFFFAOYSA-N
XLogP3.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
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
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 10506252
2-methyl-2-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]sulfonyl-3-phenylpropanoic acid
CID 67723124
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate?
The IUPAC name of benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate (CID 14949494) is benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate.
What is the SMILES notation for benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate?
The canonical SMILES for benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate is Cc1ccc(S(=O)(=O)C(NC(=O)OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate?
The InChIKey is MFKHVVFWRJSRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-14(2)18(25(22,23)17-11-9-15(3)10-12-17)20-19(21)24-13-16-7-5-4-6-8-16/h4-12,14,18H,13H2,1-3H3,(H,20,21).
What are the key properties of benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate?
benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate has a molecular weight of 361.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate is sourced from PubChem (CID 14949494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).