3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide

C17H14Cl2F3NO3S — CID 100513141

IUPAC3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C17H14Cl2F3NO3S/c1-3-8-23(11-4-6-14(18)13(9-11)17(20,21)22)27(24,25)12-5-7-16(26-2)15(19)10-12/h3-7,9-10H,1,8H2,2H3
InChIKeySSHXRKDSSUSDHG-UHFFFAOYSA-N
MW440.27 g/mol
LogP5.40
Rot. Bonds6

About 3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide

3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide (PubChem CID 100513141) has the molecular formula C17H14Cl2F3NO3S and a molecular weight of 440.27 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
PubChem CID100513141
Molecular FormulaC17H14Cl2F3NO3S
Molecular Weight440.27 g/mol
Exact Mass439.00
IUPAC Name3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C17H14Cl2F3NO3S/c1-3-8-23(11-4-6-14(18)13(9-11)17(20,21)22)27(24,25)12-5-7-16(26-2)15(19)10-12/h3-7,9-10H,1,8H2,2H3
InChIKeySSHXRKDSSUSDHG-UHFFFAOYSA-N
XLogP5.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.27
LogP ≤ 55.40
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

3-chloro-N-(2-chlorophenyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100510758
3-chloro-N-ethyl-4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 100513964
N-(3-chloro-4-methoxyphenyl)-N-prop-2-enylthiophene-2-sulfonamide
CID 100549879
3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100513696
N-(3,4-dimethoxyphenyl)-N-prop-2-enylnaphthalene-2-sulfonamide
CID 100532098
3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115754667
3-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-4-methoxybenzenesulfonamide
CID 100513742
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 26055242
3-chloro-4-methoxy-N-methyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 100513954
N-(2-chlorophenyl)-3-fluoro-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100542077
2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 52897023
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 30329404

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide (CID 100513141) is 3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide?
The InChIKey is SSHXRKDSSUSDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3NO3S/c1-3-8-23(11-4-6-14(18)13(9-11)17(20,21)22)27(24,25)12-5-7-16(26-2)15(19)10-12/h3-7,9-10H,1,8H2,2H3.
What are the key properties of 3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide?
3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide has a molecular weight of 440.27 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 100513141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).