benzyl N-[benzenesulfonyl(phenyl)methyl]carbamate

C21H19NO4S — CID 12965360

IUPACbenzyl N-[benzenesulfonyl(phenyl)methyl]carbamate
SMILESO=C(NC(c1ccccc1)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H19NO4S/c23-21(26-16-17-10-4-1-5-11-17)22-20(18-12-6-2-7-13-18)27(24,25)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,22,23)
InChIKeyJTUZJCMIWBSURY-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.09
Rot. Bonds6

About benzyl N-[benzenesulfonyl(phenyl)methyl]carbamate

benzyl N-[benzenesulfonyl(phenyl)methyl]carbamate (PubChem CID 12965360) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is benzyl N-[benzenesulfonyl(phenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[benzenesulfonyl(phenyl)methyl]carbamate
PubChem CID12965360
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Namebenzyl N-[benzenesulfonyl(phenyl)methyl]carbamate
SMILESO=C(NC(c1ccccc1)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H19NO4S/c23-21(26-16-17-10-4-1-5-11-17)22-20(18-12-6-2-7-13-18)27(24,25)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,22,23)
InChIKeyJTUZJCMIWBSURY-UHFFFAOYSA-N
XLogP4.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-{1-[(4-methylphenyl)sulfonyl]heptyl}carbamate
CID 3418933
(S)-benzyl 6-guanidino-1-(phenylsulfonyl)hex-1-en-3-ylcarbamate
CID 46882015
benzyl [(S)-2-(p-fluorophenylsulfonyl)-2-(2-thienyl)ethyl]carbamate
CID 41193351
Benzyl benzyl(phenylsulfonyl)carbamate
CID 245834
Benzyl (2-(phenylsulfonyl)-2-(thiophen-2-yl)ethyl)carbamate
CID 18574180
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate
CID 11476720
benzyl N-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]carbamate
CID 59750725
benzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate
CID 134374241
benzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate
CID 156774381
benzyl N-[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
CID 169094617
benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
CID 175456548
benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutyl]carbamate
CID 175456549

Frequently Asked Questions

What is the IUPAC name of benzyl N-[benzenesulfonyl(phenyl)methyl]carbamate?
The IUPAC name of benzyl N-[benzenesulfonyl(phenyl)methyl]carbamate (CID 12965360) is benzyl N-[benzenesulfonyl(phenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[benzenesulfonyl(phenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[benzenesulfonyl(phenyl)methyl]carbamate is O=C(NC(c1ccccc1)S(=O)(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[benzenesulfonyl(phenyl)methyl]carbamate?
The InChIKey is JTUZJCMIWBSURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c23-21(26-16-17-10-4-1-5-11-17)22-20(18-12-6-2-7-13-18)27(24,25)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,22,23).
What are the key properties of benzyl N-[benzenesulfonyl(phenyl)methyl]carbamate?
benzyl N-[benzenesulfonyl(phenyl)methyl]carbamate has a molecular weight of 381.45 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[benzenesulfonyl(phenyl)methyl]carbamate is sourced from PubChem (CID 12965360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).