2,4,5-trichloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide

C16H20Cl3NO2S — CID 2802650

IUPAC2,4,5-trichloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide
SMILESCC12CCC(C1)C(C)(C)C2NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H20Cl3NO2S/c1-15(2)9-4-5-16(3,8-9)14(15)20-23(21,22)13-7-11(18)10(17)6-12(13)19/h6-7,9,14,20H,4-5,8H2,1-3H3
InChIKeyHYPWZYISERGSIB-UHFFFAOYSA-N
MW396.77 g/mol
LogP5.14
Rot. Bonds3

About 2,4,5-trichloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide

2,4,5-trichloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide (PubChem CID 2802650) has the molecular formula C16H20Cl3NO2S and a molecular weight of 396.77 g/mol. Its IUPAC name is 2,4,5-trichloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide
PubChem CID2802650
Molecular FormulaC16H20Cl3NO2S
Molecular Weight396.77 g/mol
Exact Mass395.03
IUPAC Name2,4,5-trichloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide
SMILESCC12CCC(C1)C(C)(C)C2NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H20Cl3NO2S/c1-15(2)9-4-5-16(3,8-9)14(15)20-23(21,22)13-7-11(18)10(17)6-12(13)19/h6-7,9,14,20H,4-5,8H2,1-3H3
InChIKeyHYPWZYISERGSIB-UHFFFAOYSA-N
XLogP5.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.77
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 50936368
4-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 2817636
(1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400265
(1R,4S)-N-(3,5-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400287
2,4,5-trichloro-N-(2-methylcyclohexyl)benzenesulfonamide
CID 19681997
(1R,2S,4S)-N,1,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine
CID 14891015
N-(2-tert-butylsulfonylethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 103902212
(1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400420
1-(ethylamino)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonamide
CID 106019118
(1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400922
N-[4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]phenyl]acetamide
CID 115400241
4,5-dichloro-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzenesulfonamide
CID 5312196

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide (CID 2802650) is 2,4,5-trichloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide is CC12CCC(C1)C(C)(C)C2NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide?
The InChIKey is HYPWZYISERGSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl3NO2S/c1-15(2)9-4-5-16(3,8-9)14(15)20-23(21,22)13-7-11(18)10(17)6-12(13)19/h6-7,9,14,20H,4-5,8H2,1-3H3.
What are the key properties of 2,4,5-trichloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide?
2,4,5-trichloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide has a molecular weight of 396.77 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide is sourced from PubChem (CID 2802650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).