benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate

C20H25NO4S — CID 14949492

IUPACbenzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate
SMILESCCCCC(NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25NO4S/c1-3-4-10-19(26(23,24)18-13-11-16(2)12-14-18)21-20(22)25-15-17-8-6-5-7-9-17/h5-9,11-14,19H,3-4,10,15H2,1-2H3,(H,21,22)
InChIKeyAEPFRXQPZOVPGA-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.21
Rot. Bonds8

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

benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate (PubChem CID 14949492) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate
PubChem CID14949492
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namebenzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate
SMILESCCCCC(NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25NO4S/c1-3-4-10-19(26(23,24)18-13-11-16(2)12-14-18)21-20(22)25-15-17-8-6-5-7-9-17/h5-9,11-14,19H,3-4,10,15H2,1-2H3,(H,21,22)
InChIKeyAEPFRXQPZOVPGA-UHFFFAOYSA-N
XLogP4.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate
CID 14949493
benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate
CID 15408466
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
CID 14949494
benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate
CID 25107614
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid
CID 175310239
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
CID 57357610
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
CID 90326409
4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid
CID 67840637

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate?
The IUPAC name of benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate (CID 14949492) is benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate?
The canonical SMILES for benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate is CCCCC(NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate?
The InChIKey is AEPFRXQPZOVPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-3-4-10-19(26(23,24)18-13-11-16(2)12-14-18)21-20(22)25-15-17-8-6-5-7-9-17/h5-9,11-14,19H,3-4,10,15H2,1-2H3,(H,21,22).
What are the key properties of benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate?
benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate has a molecular weight of 375.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate is sourced from PubChem (CID 14949492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).