2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide

C18H14ClF3N2O2S — CID 134045256

IUPAC2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(Cc1cccc(C#N)c1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H14ClF3N2O2S/c1-2-8-24(12-14-5-3-4-13(9-14)11-23)27(25,26)17-10-15(18(20,21)22)6-7-16(17)19/h2-7,9-10H,1,8,12H2
InChIKeyIKJAJTJSFRKZOS-UHFFFAOYSA-N
MW414.84 g/mol
LogP4.61
Rot. Bonds6

About 2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 134045256) has the molecular formula C18H14ClF3N2O2S and a molecular weight of 414.84 g/mol. Its IUPAC name is 2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide
PubChem CID134045256
Molecular FormulaC18H14ClF3N2O2S
Molecular Weight414.84 g/mol
Exact Mass414.04
IUPAC Name2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(Cc1cccc(C#N)c1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H14ClF3N2O2S/c1-2-8-24(12-14-5-3-4-13(9-14)11-23)27(25,26)17-10-15(18(20,21)22)6-7-16(17)19/h2-7,9-10H,1,8,12H2
InChIKeyIKJAJTJSFRKZOS-UHFFFAOYSA-N
XLogP4.61
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 30232442
N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 60600410
4-methoxy-N-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 112787907
N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616014
2-chloro-N-[2-(diethylamino)ethyl]-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
CID 3528675
2-chloro-N-propan-2-yl-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 60530970
2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate
CID 65168992
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-ethylamino]acetate
CID 78902028
N-carbamoyl-2-[(3-cyanophenyl)methyl-prop-2-enylamino]acetamide
CID 47470318
N-(3-aminopropyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 115319032
2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 80704425
2-chloro-N-(2-hydroxyethyl)-N-pentyl-5-(trifluoromethyl)benzenesulfonamide
CID 74229500

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide (CID 134045256) is 2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide is C=CCN(Cc1cccc(C#N)c1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IKJAJTJSFRKZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2S/c1-2-8-24(12-14-5-3-4-13(9-14)11-23)27(25,26)17-10-15(18(20,21)22)6-7-16(17)19/h2-7,9-10H,1,8,12H2.
What are the key properties of 2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 414.84 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134045256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).