tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate

C20H22N2O4S — CID 86732338

IUPACtert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate
SMILESCc1cc(C#N)ccc1N(CS(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H22N2O4S/c1-15-12-16(13-21)10-11-18(15)22(19(23)26-20(2,3)4)14-27(24,25)17-8-6-5-7-9-17/h5-12H,14H2,1-4H3
InChIKeyIUKCTVWCPCCOLR-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate

tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate (PubChem CID 86732338) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate
PubChem CID86732338
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Nametert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate
SMILESCc1cc(C#N)ccc1N(CS(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H22N2O4S/c1-15-12-16(13-21)10-11-18(15)22(19(23)26-20(2,3)4)14-27(24,25)17-8-6-5-7-9-17/h5-12H,14H2,1-4H3
InChIKeyIUKCTVWCPCCOLR-UHFFFAOYSA-N
XLogP4.04
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate?
The IUPAC name of tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate (CID 86732338) is tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate is Cc1cc(C#N)ccc1N(CS(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate?
The InChIKey is IUKCTVWCPCCOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-15-12-16(13-21)10-11-18(15)22(19(23)26-20(2,3)4)14-27(24,25)17-8-6-5-7-9-17/h5-12H,14H2,1-4H3.
What are the key properties of tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate?
tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate has a molecular weight of 386.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate is sourced from PubChem (CID 86732338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).