(3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide

C20H20ClF3N2O4S — CID 28550625

IUPAC(3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(F)c3F)C2)cc1Cl
InChIInChI=1S/C20H20ClF3N2O4S/c1-2-30-17-8-5-13(10-14(17)21)31(28,29)26-9-3-4-12(11-26)20(27)25-16-7-6-15(22)18(23)19(16)24/h5-8,10,12H,2-4,9,11H2,1H3,(H,25,27)/t12-/m0/s1
InChIKeyIEQHAYHDWHVQGA-LBPRGKRZSA-N
MW476.90 g/mol
LogP4.20
Rot. Bonds6

About (3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide

(3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide (PubChem CID 28550625) has the molecular formula C20H20ClF3N2O4S and a molecular weight of 476.90 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
PubChem CID28550625
Molecular FormulaC20H20ClF3N2O4S
Molecular Weight476.90 g/mol
Exact Mass476.08
IUPAC Name(3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(F)c3F)C2)cc1Cl
InChIInChI=1S/C20H20ClF3N2O4S/c1-2-30-17-8-5-13(10-14(17)21)31(28,29)26-9-3-4-12(11-26)20(27)25-16-7-6-15(22)18(23)19(16)24/h5-8,10,12H,2-4,9,11H2,1H3,(H,25,27)/t12-/m0/s1
InChIKeyIEQHAYHDWHVQGA-LBPRGKRZSA-N
XLogP4.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 54.20
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-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 6495112
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 126397672
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide
CID 133163529
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide
CID 28549971
(3S)-N-(5-chloro-2-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41339354
1-(4-chlorophenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 24624366
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 28549881
(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 93480682
(3R)-1-(benzenesulfonyl)-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 28550001
(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 99967868
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 6495109
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 3902982

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide (CID 28550625) is (3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(F)c3F)C2)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide?
The InChIKey is IEQHAYHDWHVQGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20ClF3N2O4S/c1-2-30-17-8-5-13(10-14(17)21)31(28,29)26-9-3-4-12(11-26)20(27)25-16-7-6-15(22)18(23)19(16)24/h5-8,10,12H,2-4,9,11H2,1H3,(H,25,27)/t12-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide?
(3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide has a molecular weight of 476.90 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 28550625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).