N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide

C20H21ClF3NO5S — CID 18931280

IUPACN-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cc(OC)c(C(=O)CCCCCl)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21ClF3NO5S/c1-29-18-12-19(30-2)16(11-15(18)17(26)5-3-4-10-21)25-31(27,28)14-8-6-13(7-9-14)20(22,23)24/h6-9,11-12,25H,3-5,10H2,1-2H3
InChIKeyKCNIFCANYQJHBW-UHFFFAOYSA-N
MW479.90 g/mol
LogP5.12
Rot. Bonds10

About N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide

N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 18931280) has the molecular formula C20H21ClF3NO5S and a molecular weight of 479.90 g/mol. Its IUPAC name is N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID18931280
Molecular FormulaC20H21ClF3NO5S
Molecular Weight479.90 g/mol
Exact Mass479.08
IUPAC NameN-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cc(OC)c(C(=O)CCCCCl)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21ClF3NO5S/c1-29-18-12-19(30-2)16(11-15(18)17(26)5-3-4-10-21)25-31(27,28)14-8-6-13(7-9-14)20(22,23)24/h6-9,11-12,25H,3-5,10H2,1-2H3
InChIKeyKCNIFCANYQJHBW-UHFFFAOYSA-N
XLogP5.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.90
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide
CID 18931390
N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 18931256
3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 82262815
4-fluoro-N-[2-methoxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3463733
4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide
CID 57202992
5-chloro-1-(4-fluoro-2-methoxyphenyl)pentan-1-one
CID 146006797
2-(2-methoxyphenoxy)-N'-[4-(trifluoromethyl)phenyl]sulfonylacetohydrazide
CID 8506571
5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one
CID 18931278
5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one
CID 18931430
methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate
CID 151445715
1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one
CID 162557223
2-[(4-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzamide
CID 175931825

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 18931280) is N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide is COc1cc(OC)c(C(=O)CCCCCl)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KCNIFCANYQJHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3NO5S/c1-29-18-12-19(30-2)16(11-15(18)17(26)5-3-4-10-21)25-31(27,28)14-8-6-13(7-9-14)20(22,23)24/h6-9,11-12,25H,3-5,10H2,1-2H3.
What are the key properties of N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 479.90 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 18931280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).