3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate

C27H23Br2N3O5S — CID 118695688

IUPAC3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(C#N)cc1Br)S(=O)(=O)c1ccccc1.N#Cc1ccc(C=O)c(Br)c1
InChIInChI=1S/C19H19BrN2O4S.C8H4BrNO/c1-19(2,3)26-18(23)22-17(15-10-9-13(12-21)11-16(15)20)27(24,25)14-7-5-4-6-8-14;9-8-3-6(4-10)1-2-7(8)5-11/h4-11,17H,1-3H3,(H,22,23);1-3,5H
InChIKeyNTBQPGPLNNFNNK-UHFFFAOYSA-N
MW661.37 g/mol
LogP6.45
Rot. Bonds5

About 3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate

3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate (PubChem CID 118695688) has the molecular formula C27H23Br2N3O5S and a molecular weight of 661.37 g/mol. Its IUPAC name is 3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate.

Molecular Properties

Compound Name3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate
PubChem CID118695688
Molecular FormulaC27H23Br2N3O5S
Molecular Weight661.37 g/mol
Exact Mass658.97
IUPAC Name3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(C#N)cc1Br)S(=O)(=O)c1ccccc1.N#Cc1ccc(C=O)c(Br)c1
InChIInChI=1S/C19H19BrN2O4S.C8H4BrNO/c1-19(2,3)26-18(23)22-17(15-10-9-13(12-21)11-16(15)20)27(24,25)14-7-5-4-6-8-14;9-8-3-6(4-10)1-2-7(8)5-11/h4-11,17H,1-3H3,(H,22,23);1-3,5H
InChIKeyNTBQPGPLNNFNNK-UHFFFAOYSA-N
XLogP6.45
TPSA137.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.37
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate
CID 124581087
tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate
CID 145008037
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
3-bromo-4-formylbenzonitrile
CID 20510518
tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate
CID 131735048
tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 59536907
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
tert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate
CID 138630913
tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate
CID 126718510
tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate
CID 71268083
tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 166181956
tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate
CID 103388556

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate?
The IUPAC name of 3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate (CID 118695688) is 3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate.
What is the SMILES notation for 3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate?
The canonical SMILES for 3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate is CC(C)(C)OC(=O)NC(c1ccc(C#N)cc1Br)S(=O)(=O)c1ccccc1.N#Cc1ccc(C=O)c(Br)c1.
What is the InChIKey of 3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate?
The InChIKey is NTBQPGPLNNFNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S.C8H4BrNO/c1-19(2,3)26-18(23)22-17(15-10-9-13(12-21)11-16(15)20)27(24,25)14-7-5-4-6-8-14;9-8-3-6(4-10)1-2-7(8)5-11/h4-11,17H,1-3H3,(H,22,23);1-3,5H.
What are the key properties of 3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate?
3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate has a molecular weight of 661.37 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate is sourced from PubChem (CID 118695688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).