benzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate

C19H23NO4S — CID 129277185

IUPACbenzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate
SMILESCC(C)(C)c1cc(NC(=O)OCc2ccccc2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C19H23NO4S/c1-19(2,3)15-10-16(12-17(11-15)25(4,22)23)20-18(21)24-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,20,21)
InChIKeyXOIQUGZEUGTHJC-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.14
Rot. Bonds4

About benzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate

benzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate (PubChem CID 129277185) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is benzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate
PubChem CID129277185
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Namebenzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate
SMILESCC(C)(C)c1cc(NC(=O)OCc2ccccc2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C19H23NO4S/c1-19(2,3)15-10-16(12-17(11-15)25(4,22)23)20-18(21)24-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,20,21)
InChIKeyXOIQUGZEUGTHJC-UHFFFAOYSA-N
XLogP4.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid
CID 68546183
methyl 3-(methoxymethyl)-5-(phenylmethoxycarbonylamino)benzoate
CID 67441922
benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate
CID 139878379
benzyl N-(3,5-dichloro-4-hydroxyphenyl)carbamate
CID 22048547
benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate
CID 59514371
3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid
CID 130535415
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-[4-[methyl(phenyl)sulfamoyl]phenyl]carbamate
CID 4935758
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate
CID 101435909

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate?
The IUPAC name of benzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate (CID 129277185) is benzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate.
What is the SMILES notation for benzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate?
The canonical SMILES for benzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate is CC(C)(C)c1cc(NC(=O)OCc2ccccc2)cc(S(C)(=O)=O)c1.
What is the InChIKey of benzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate?
The InChIKey is XOIQUGZEUGTHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-19(2,3)15-10-16(12-17(11-15)25(4,22)23)20-18(21)24-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,20,21).
What are the key properties of benzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate?
benzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate has a molecular weight of 361.46 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate is sourced from PubChem (CID 129277185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).