tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate

C19H19BrN2O4S — CID 131735048

IUPACtert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate
SMILESCC(C)(C)OC(=O)N(CS(=O)(=O)c1ccccc1)c1ccc(C#N)cc1Br
InChIInChI=1S/C19H19BrN2O4S/c1-19(2,3)26-18(23)22(17-10-9-14(12-21)11-16(17)20)13-27(24,25)15-7-5-4-6-8-15/h4-11H,13H2,1-3H3
InChIKeyNAZLUOHHWYQHST-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate

tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate (PubChem CID 131735048) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate
PubChem CID131735048
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC Nametert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate
SMILESCC(C)(C)OC(=O)N(CS(=O)(=O)c1ccccc1)c1ccc(C#N)cc1Br
InChIInChI=1S/C19H19BrN2O4S/c1-19(2,3)26-18(23)22(17-10-9-14(12-21)11-16(17)20)13-27(24,25)15-7-5-4-6-8-15/h4-11H,13H2,1-3H3
InChIKeyNAZLUOHHWYQHST-UHFFFAOYSA-N
XLogP4.49
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate
CID 86732338
tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate
CID 150196264
2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 22135068
3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate
CID 118695688
methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 82796975
tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate
CID 16748153
tert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate
CID 10673564
tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate
CID 58521856
tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate
CID 145008037
tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate
CID 142046446
tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate
CID 124581087
tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate
CID 103388556

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate?
The IUPAC name of tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate (CID 131735048) is tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate?
The canonical SMILES for tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate is CC(C)(C)OC(=O)N(CS(=O)(=O)c1ccccc1)c1ccc(C#N)cc1Br.
What is the InChIKey of tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate?
The InChIKey is NAZLUOHHWYQHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c1-19(2,3)26-18(23)22(17-10-9-14(12-21)11-16(17)20)13-27(24,25)15-7-5-4-6-8-15/h4-11H,13H2,1-3H3.
What are the key properties of tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate?
tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate has a molecular weight of 451.34 g/mol, XLogP of 4.49, 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-(2-bromo-4-cyanophenyl)carbamate is sourced from PubChem (CID 131735048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).