4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide

C20H21Cl3N2O4S — CID 21367006

IUPAC4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C20H21Cl3N2O4S/c1-12-5-7-25(8-6-12)20(26)14-9-13(3-4-19(14)29-2)30(27,28)24-18-11-16(22)15(21)10-17(18)23/h3-4,9-12,24H,5-8H2,1-2H3
InChIKeyNHGVKJZSMCJQJK-UHFFFAOYSA-N
MW491.82 g/mol
LogP5.33
Rot. Bonds5

About 4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide

4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide (PubChem CID 21367006) has the molecular formula C20H21Cl3N2O4S and a molecular weight of 491.82 g/mol. Its IUPAC name is 4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide
PubChem CID21367006
Molecular FormulaC20H21Cl3N2O4S
Molecular Weight491.82 g/mol
Exact Mass490.03
IUPAC Name4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C20H21Cl3N2O4S/c1-12-5-7-25(8-6-12)20(26)14-9-13(3-4-19(14)29-2)30(27,28)24-18-11-16(22)15(21)10-17(18)23/h3-4,9-12,24H,5-8H2,1-2H3
InChIKeyNHGVKJZSMCJQJK-UHFFFAOYSA-N
XLogP5.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.82
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 21367610
4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-naphthalen-1-ylbenzenesulfonamide
CID 21367621
4-methoxy-N-[(2R)-3-methylbutan-2-yl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 100566892
4-methoxy-N-(3-methylbutyl)-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 21368120
4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 28569021
4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 133186544
4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-[(1R)-1-phenylpropyl]benzenesulfonamide
CID 99958491
4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 28567240
3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 86878824
3-chloro-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzenesulfonamide
CID 60534932
N-(2-ethylhexyl)-4-methoxy-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 133164270
4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 94019740

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide?
The IUPAC name of 4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide (CID 21367006) is 4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C(=O)N1CCC(C)CC1.
What is the InChIKey of 4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide?
The InChIKey is NHGVKJZSMCJQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N2O4S/c1-12-5-7-25(8-6-12)20(26)14-9-13(3-4-19(14)29-2)30(27,28)24-18-11-16(22)15(21)10-17(18)23/h3-4,9-12,24H,5-8H2,1-2H3.
What are the key properties of 4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide?
4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide has a molecular weight of 491.82 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide is sourced from PubChem (CID 21367006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).