tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate

C19H20N2O4S — CID 150196264

IUPACtert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N2O4S/c1-19(2,3)25-18(22)21(14-16-11-9-15(13-20)10-12-16)26(23,24)17-7-5-4-6-8-17/h4-12H,14H2,1-3H3
InChIKeyFONDESMAJYIBEV-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate

tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate (PubChem CID 150196264) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate
PubChem CID150196264
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Nametert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N2O4S/c1-19(2,3)25-18(22)21(14-16-11-9-15(13-20)10-12-16)26(23,24)17-7-5-4-6-8-17/h4-12H,14H2,1-3H3
InChIKeyFONDESMAJYIBEV-UHFFFAOYSA-N
XLogP3.68
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide
CID 135065156
tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
CID 1484576
N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
CID 72736359
tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate
CID 86866922
tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate
CID 86732338
tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate
CID 11812570
tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate
CID 131735048
tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate
CID 10047714
N-[(4-cyanophenyl)methyl]-N-pyridin-4-ylbenzenesulfonamide
CID 4825964
tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate
CID 60557854
N-benzyl-4-cyano-N-propylbenzenesulfonamide
CID 30328624
tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate
CID 124581087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate (CID 150196264) is tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate?
The InChIKey is FONDESMAJYIBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-19(2,3)25-18(22)21(14-16-11-9-15(13-20)10-12-16)26(23,24)17-7-5-4-6-8-17/h4-12H,14H2,1-3H3.
What are the key properties of tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate?
tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate has a molecular weight of 372.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate is sourced from PubChem (CID 150196264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).