benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate

C23H23NO4S — CID 14949493

IUPACbenzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate
SMILESCc1ccc(S(=O)(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H23NO4S/c1-18-12-14-21(15-13-18)29(26,27)22(16-19-8-4-2-5-9-19)24-23(25)28-17-20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3,(H,24,25)
InChIKeyNHJPMBOTUAUFKT-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.26
Rot. Bonds7

About benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate

benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate (PubChem CID 14949493) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate
PubChem CID14949493
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Namebenzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate
SMILESCc1ccc(S(=O)(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H23NO4S/c1-18-12-14-21(15-13-18)29(26,27)22(16-19-8-4-2-5-9-19)24-23(25)28-17-20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3,(H,24,25)
InChIKeyNHJPMBOTUAUFKT-UHFFFAOYSA-N
XLogP4.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate
CID 14949492
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
benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate
CID 87296809
benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate
CID 15408466
benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 10506252
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 7062378
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
CID 57357610

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate?
The IUPAC name of benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate (CID 14949493) is benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate is Cc1ccc(S(=O)(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate?
The InChIKey is NHJPMBOTUAUFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-18-12-14-21(15-13-18)29(26,27)22(16-19-8-4-2-5-9-19)24-23(25)28-17-20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3,(H,24,25).
What are the key properties of benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate?
benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate has a molecular weight of 409.51 g/mol, XLogP of 4.26, 7 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)sulfonyl-2-phenylethyl]carbamate is sourced from PubChem (CID 14949493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).