5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide

C28H23ClFN3O5S — CID 58905362

IUPAC5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide
SMILESCc1cccc(S(=O)(=O)NC(=O)c2ccc([C@H](C)NC(=O)c3cc(Cl)cnc3Oc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C28H23ClFN3O5S/c1-17-4-3-5-24(14-17)39(36,37)33-26(34)20-8-6-19(7-9-20)18(2)32-27(35)25-15-21(29)16-31-28(25)38-23-12-10-22(30)11-13-23/h3-16,18H,1-2H3,(H,32,35)(H,33,34)/t18-/m0/s1
InChIKeyBQTZRRBNZNVRDR-SFHVURJKSA-N
MW568.03 g/mol
LogP5.58
Rot. Bonds8

About 5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide

5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 58905362) has the molecular formula C28H23ClFN3O5S and a molecular weight of 568.03 g/mol. Its IUPAC name is 5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide
PubChem CID58905362
Molecular FormulaC28H23ClFN3O5S
Molecular Weight568.03 g/mol
Exact Mass567.10
IUPAC Name5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide
SMILESCc1cccc(S(=O)(=O)NC(=O)c2ccc([C@H](C)NC(=O)c3cc(Cl)cnc3Oc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C28H23ClFN3O5S/c1-17-4-3-5-24(14-17)39(36,37)33-26(34)20-8-6-19(7-9-20)18(2)32-27(35)25-15-21(29)16-31-28(25)38-23-12-10-22(30)11-13-23/h3-16,18H,1-2H3,(H,32,35)(H,33,34)/t18-/m0/s1
InChIKeyBQTZRRBNZNVRDR-SFHVURJKSA-N
XLogP5.58
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.03
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methoxyphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide
CID 58905321
5-chloro-N-[(1S)-1-[4-[(3-chlorophenyl)sulfonylcarbamoyl]phenyl]ethyl]-2-(3-fluorophenoxy)pyridine-3-carboxamide;4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 159540861
methyl 4-[(1S)-1-[(5-chloro-2-phenoxypyridine-3-carbonyl)amino]ethyl]benzoate
CID 69417840
4-[(1S)-1-[[5-chloro-2-(3,4-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11697738
methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
CID 69419054
4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11539652
4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905327
tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
CID 69418851
5-fluoro-2-(4-fluorophenoxy)-N-[(1S)-1-(4-formylphenyl)ethyl]pyridine-3-carboxamide
CID 89207946
4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905357
methyl 4-[(1S)-1-[(5-chloro-2-quinolin-7-yloxypyridine-3-carbonyl)amino]ethyl]benzoate
CID 69418387
5-chloro-2-(3-cyanophenoxy)-N-[(1S)-1-phenylethyl]pyridine-3-carboxamide
CID 141125127

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide (CID 58905362) is 5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide is Cc1cccc(S(=O)(=O)NC(=O)c2ccc([C@H](C)NC(=O)c3cc(Cl)cnc3Oc3ccc(F)cc3)cc2)c1.
What is the InChIKey of 5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is BQTZRRBNZNVRDR-SFHVURJKSA-N. The full InChI is InChI=1S/C28H23ClFN3O5S/c1-17-4-3-5-24(14-17)39(36,37)33-26(34)20-8-6-19(7-9-20)18(2)32-27(35)25-15-21(29)16-31-28(25)38-23-12-10-22(30)11-13-23/h3-16,18H,1-2H3,(H,32,35)(H,33,34)/t18-/m0/s1.
What are the key properties of 5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide?
5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 568.03 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methylphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 58905362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).