1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide

C22H25F3N2O4S — CID 28550723

IUPAC1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C22H25F3N2O4S/c1-13(2)15-4-7-18(31-3)19(12-15)32(29,30)27-10-8-14(9-11-27)22(28)26-17-6-5-16(23)20(24)21(17)25/h4-7,12-14H,8-11H2,1-3H3,(H,26,28)
InChIKeyDNGKEOIJSJPOFF-UHFFFAOYSA-N
MW470.51 g/mol
LogP4.28
Rot. Bonds6

About 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide

1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide (PubChem CID 28550723) has the molecular formula C22H25F3N2O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide
PubChem CID28550723
Molecular FormulaC22H25F3N2O4S
Molecular Weight470.51 g/mol
Exact Mass470.15
IUPAC Name1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C22H25F3N2O4S/c1-13(2)15-4-7-18(31-3)19(12-15)32(29,30)27-10-8-14(9-11-27)22(28)26-17-6-5-16(23)20(24)21(17)25/h4-7,12-14H,8-11H2,1-3H3,(H,26,28)
InChIKeyDNGKEOIJSJPOFF-UHFFFAOYSA-N
XLogP4.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 43872906
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 28550082
1-(2,5-dichlorophenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide
CID 26358144
1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 99967880
N-(2,5-dichlorophenyl)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 126326321
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-(2-methylphenyl)piperidine-4-carboxamide
CID 17018169
1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide
CID 100795875
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551597
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 2990214
1-(2,5-dimethoxyphenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 2982195
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 17018156
N-(2,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26115362

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide (CID 28550723) is 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide is COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide?
The InChIKey is DNGKEOIJSJPOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4S/c1-13(2)15-4-7-18(31-3)19(12-15)32(29,30)27-10-8-14(9-11-27)22(28)26-17-6-5-16(23)20(24)21(17)25/h4-7,12-14H,8-11H2,1-3H3,(H,26,28).
What are the key properties of 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide?
1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide has a molecular weight of 470.51 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 28550723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).