N-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide

C19H21BrN2O2S — CID 60539888

IUPACN-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide
SMILESCCCN(C(C)c1ccccc1Br)S(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C19H21BrN2O2S/c1-3-11-22(15(2)18-9-4-5-10-19(18)20)25(23,24)14-17-8-6-7-16(12-17)13-21/h4-10,12,15H,3,11,14H2,1-2H3
InChIKeyRPSWSKCBJSVXJY-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.62
Rot. Bonds7

About N-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide

N-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide (PubChem CID 60539888) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide
PubChem CID60539888
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC NameN-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide
SMILESCCCN(C(C)c1ccccc1Br)S(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C19H21BrN2O2S/c1-3-11-22(15(2)18-9-4-5-10-19(18)20)25(23,24)14-17-8-6-7-16(12-17)13-21/h4-10,12,15H,3,11,14H2,1-2H3
InChIKeyRPSWSKCBJSVXJY-UHFFFAOYSA-N
XLogP4.62
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-bromophenyl)ethyl]-4-cyano-N-propylbenzenesulfonamide
CID 60540003
1-(3-cyanophenyl)-N-(2-hydroxyethyl)-N-methylmethanesulfonamide
CID 54879646
3-cyano-N-propan-2-yl-N-propylbenzenesulfonamide
CID 43269699
N-(3-amino-4-methylpentyl)-1-(3-cyanophenyl)-N-methylmethanesulfonamide;hydrochloride
CID 119992112
N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177626
3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile
CID 111469891
2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide
CID 82177616
N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177600
N-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-sulfonamide
CID 60958870
1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
N-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide
CID 60539947
3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide
CID 55988852

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide (CID 60539888) is N-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide is CCCN(C(C)c1ccccc1Br)S(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide?
The InChIKey is RPSWSKCBJSVXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-3-11-22(15(2)18-9-4-5-10-19(18)20)25(23,24)14-17-8-6-7-16(12-17)13-21/h4-10,12,15H,3,11,14H2,1-2H3.
What are the key properties of N-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide?
N-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide has a molecular weight of 421.36 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide is sourced from PubChem (CID 60539888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).