benzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate

C22H21NO4S — CID 23659169

IUPACbenzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
SMILESCc1ccc(S(=O)(=O)C(NC(=O)OCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21NO4S/c1-17-12-14-20(15-13-17)28(25,26)21(19-10-6-3-7-11-19)23-22(24)27-16-18-8-4-2-5-9-18/h2-15,21H,16H2,1H3,(H,23,24)
InChIKeyFTUOZPPLQKNJJV-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.39
Rot. Bonds6

About benzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate

benzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate (PubChem CID 23659169) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is benzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
PubChem CID23659169
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Namebenzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
SMILESCc1ccc(S(=O)(=O)C(NC(=O)OCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21NO4S/c1-17-12-14-20(15-13-17)28(25,26)21(19-10-6-3-7-11-19)23-22(24)27-16-18-8-4-2-5-9-18/h2-15,21H,16H2,1H3,(H,23,24)
InChIKeyFTUOZPPLQKNJJV-UHFFFAOYSA-N
XLogP4.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-{1-[(4-methylphenyl)sulfonyl]heptyl}carbamate
CID 3418933
Benzyl benzyl(phenylsulfonyl)carbamate
CID 245834
Benzyl (2-(phenylsulfonyl)-2-(thiophen-2-yl)ethyl)carbamate
CID 18574180
N-Boc-1-(4-methoxyphenyl)-1-tosylmethanamine
CID 10287389
Benzyl [(benzenesulfonyl)(phenyl)methyl]carbamate
CID 12965360
Ethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate
CID 15458542
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-[2-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]sulfonylethyl]carbamate
CID 134395489
benzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate
CID 156774381
benzyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutyl]carbamate
CID 175456549

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate (CID 23659169) is benzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate is Cc1ccc(S(=O)(=O)C(NC(=O)OCc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate?
The InChIKey is FTUOZPPLQKNJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-17-12-14-20(15-13-17)28(25,26)21(19-10-6-3-7-11-19)23-22(24)27-16-18-8-4-2-5-9-18/h2-15,21H,16H2,1H3,(H,23,24).
What are the key properties of benzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate?
benzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate has a molecular weight of 395.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate is sourced from PubChem (CID 23659169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).