N-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide

C18H17BrN2O2S — CID 78862454

IUPACN-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide
SMILESN#Cc1cccc(CS(=O)(=O)N(Cc2cccc(Br)c2)C2CC2)c1
InChIInChI=1S/C18H17BrN2O2S/c19-17-6-2-4-15(10-17)12-21(18-7-8-18)24(22,23)13-16-5-1-3-14(9-16)11-20/h1-6,9-10,18H,7-8,12-13H2
InChIKeyPOJRGNSRJMHCHB-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.82
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide

N-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide (PubChem CID 78862454) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide
PubChem CID78862454
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC NameN-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide
SMILESN#Cc1cccc(CS(=O)(=O)N(Cc2cccc(Br)c2)C2CC2)c1
InChIInChI=1S/C18H17BrN2O2S/c19-17-6-2-4-15(10-17)12-21(18-7-8-18)24(22,23)13-16-5-1-3-14(9-16)11-20/h1-6,9-10,18H,7-8,12-13H2
InChIKeyPOJRGNSRJMHCHB-UHFFFAOYSA-N
XLogP3.82
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyanophenyl)-N-cyclobutyl-N-(3-hydroxypropyl)methanesulfonamide
CID 102847448
N-(4-aminocyclohexyl)-1-(3-cyanophenyl)-N-methylmethanesulfonamide
CID 79113614
N-[(3-cyanophenyl)methyl]-1-cyclopropyl-N-methylmethanesulfonamide
CID 64987558
N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide
CID 112820147
1-(3-cyanophenyl)-N-(2-hydroxyethyl)-N-methylmethanesulfonamide
CID 54879646
1-(3-cyanophenyl)-N-methyl-N-(oxolan-3-ylmethyl)methanesulfonamide
CID 71977809
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
1-bromo-3-(cyclopropylsulfonylmethyl)benzene
CID 163343010
N-(4-bromo-2-pyridinyl)-1-(3-cyanophenyl)methanesulfonamide
CID 102822237
1-cyano-3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzene
CID 113424588
3-[[(3-aminocyclopentyl)-methylamino]methyl]benzonitrile
CID 79469055
2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid
CID 60827545

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide (CID 78862454) is N-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide is N#Cc1cccc(CS(=O)(=O)N(Cc2cccc(Br)c2)C2CC2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide?
The InChIKey is POJRGNSRJMHCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c19-17-6-2-4-15(10-17)12-21(18-7-8-18)24(22,23)13-16-5-1-3-14(9-16)11-20/h1-6,9-10,18H,7-8,12-13H2.
What are the key properties of N-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide?
N-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide has a molecular weight of 405.32 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide is sourced from PubChem (CID 78862454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).