N-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide

C16H16Cl3NO3S — CID 4191919

IUPACN-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide
SMILESCC(C)C1=C(Cl)C(=O)C(C)(Cl)C(Cl)=C1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16Cl3NO3S/c1-9(2)11-12(17)15(21)16(3,19)14(18)13(11)20-24(22,23)10-7-5-4-6-8-10/h4-9,20H,1-3H3
InChIKeyDKFVRBFOCMNGIZ-UHFFFAOYSA-N
MW408.73 g/mol
LogP4.14
Rot. Bonds4

About N-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide

N-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide (PubChem CID 4191919) has the molecular formula C16H16Cl3NO3S and a molecular weight of 408.73 g/mol. Its IUPAC name is N-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide
PubChem CID4191919
Molecular FormulaC16H16Cl3NO3S
Molecular Weight408.73 g/mol
Exact Mass406.99
IUPAC NameN-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide
SMILESCC(C)C1=C(Cl)C(=O)C(C)(Cl)C(Cl)=C1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16Cl3NO3S/c1-9(2)11-12(17)15(21)16(3,19)14(18)13(11)20-24(22,23)10-7-5-4-6-8-10/h4-9,20H,1-3H3
InChIKeyDKFVRBFOCMNGIZ-UHFFFAOYSA-N
XLogP4.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.73
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-methylcyclopropyl)benzenesulfonamide
CID 67608807
N-(4-chloro-2,6-dimethylphenyl)benzenesulfonamide
CID 3370012
N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 46187764
N-[5-(4-propan-2-ylanilino)-2-pyridinyl]benzenesulfonamide
CID 113032795
N-[(2S)-2-(chloroamino)-3-methylbutyl]benzenesulfonamide
CID 58821622
N-[2-(1-hydroxyethyl)phenyl]benzenesulfonamide
CID 43416706
2-(benzenesulfonamido)-N-propan-2-ylpropanamide
CID 3279426
N-[1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 42999040
N-[(1S)-1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 31391944
N-[(1S)-1-cyclopentylethyl]benzenesulfonamide
CID 81388674
4-chloro-N-phenylbenzenesulfonamide;ethane
CID 91229233
N-[3-[1-[5-(benzenesulfonamido)-3-chloro-2-hydroxyphenyl]ethyl]-5-chloro-4-hydroxyphenyl]benzenesulfonamide
CID 58761533

Frequently Asked Questions

What is the IUPAC name of N-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide?
The IUPAC name of N-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide (CID 4191919) is N-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide?
The canonical SMILES for N-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide is CC(C)C1=C(Cl)C(=O)C(C)(Cl)C(Cl)=C1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide?
The InChIKey is DKFVRBFOCMNGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NO3S/c1-9(2)11-12(17)15(21)16(3,19)14(18)13(11)20-24(22,23)10-7-5-4-6-8-10/h4-9,20H,1-3H3.
What are the key properties of N-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide?
N-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide has a molecular weight of 408.73 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide is sourced from PubChem (CID 4191919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).