2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide

C15H14Cl3NO2S — CID 19680947

IUPAC2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCc1ccccc1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H14Cl3NO2S/c16-12-9-14(18)15(10-13(12)17)22(20,21)19-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,19H,4,7-8H2
InChIKeyAXXOASGOCIHMEP-UHFFFAOYSA-N
MW378.71 g/mol
LogP4.56
Rot. Bonds6

About 2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide

2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide (PubChem CID 19680947) has the molecular formula C15H14Cl3NO2S and a molecular weight of 378.71 g/mol. Its IUPAC name is 2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide
PubChem CID19680947
Molecular FormulaC15H14Cl3NO2S
Molecular Weight378.71 g/mol
Exact Mass376.98
IUPAC Name2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCc1ccccc1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H14Cl3NO2S/c16-12-9-14(18)15(10-13(12)17)22(20,21)19-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,19H,4,7-8H2
InChIKeyAXXOASGOCIHMEP-UHFFFAOYSA-N
XLogP4.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.71
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-trichloro-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide
CID 19680921
3-chloro-N-(3-phenylpropyl)benzenesulfonamide
CID 26948501
2,5-dimethyl-N-(3-phenylpropyl)benzenesulfonamide
CID 2439946
2,5-difluoro-N-(3-phenylpropyl)benzenesulfonamide
CID 19680937
2-chloro-4-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 3861915
2-(methylamino)-N-(3-phenylpropyl)benzenesulfonamide
CID 62145986
2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 55573437
2-chloro-N-(3-phenylpropyl)pyrimidine-5-sulfonamide
CID 60905954
2-amino-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 60905949
2-chloro-5-methylsulfonyl-N-(2-phenylethyl)benzenesulfonamide
CID 134043562
2-fluoro-N-(4-phenylbutyl)benzenesulfonamide
CID 74225171
4-chloro-2,5-dimethyl-N-(2-phenylethyl)benzenesulfonamide
CID 3790089

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide (CID 19680947) is 2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide is O=S(=O)(NCCCc1ccccc1)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide?
The InChIKey is AXXOASGOCIHMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3NO2S/c16-12-9-14(18)15(10-13(12)17)22(20,21)19-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,19H,4,7-8H2.
What are the key properties of 2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide?
2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide has a molecular weight of 378.71 g/mol, XLogP of 4.56, 6 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-(3-phenylpropyl)benzenesulfonamide is sourced from PubChem (CID 19680947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).