1-[4-fluoro-3-[(3-fluoro-4-methylphenyl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate

C20H19F2N2O5S- — CID 4524263

IUPAC1-[4-fluoro-3-[(3-fluoro-4-methylphenyl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
SMILESCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC(C(=O)[O-])C3)ccc2F)cc1F
InChIInChI=1S/C20H20F2N2O5S/c1-12-4-5-14(9-18(12)22)23-19(25)16-10-15(6-7-17(16)21)30(28,29)24-8-2-3-13(11-24)20(26)27/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,23,25)(H,26,27)/p-1
InChIKeyPUNIZBPUKGOSFA-UHFFFAOYSA-M
MW437.44 g/mol
LogP1.68
Rot. Bonds5

About 1-[4-fluoro-3-[(3-fluoro-4-methylphenyl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate

1-[4-fluoro-3-[(3-fluoro-4-methylphenyl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 4524263) has the molecular formula C20H19F2N2O5S- and a molecular weight of 437.44 g/mol. Its IUPAC name is 1-[4-fluoro-3-[(3-fluoro-4-methylphenyl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name1-[4-fluoro-3-[(3-fluoro-4-methylphenyl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID4524263
Molecular FormulaC20H19F2N2O5S-
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Name1-[4-fluoro-3-[(3-fluoro-4-methylphenyl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
SMILESCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC(C(=O)[O-])C3)ccc2F)cc1F
InChIInChI=1S/C20H20F2N2O5S/c1-12-4-5-14(9-18(12)22)23-19(25)16-10-15(6-7-17(16)21)30(28,29)24-8-2-3-13(11-24)20(26)27/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,23,25)(H,26,27)/p-1
InChIKeyPUNIZBPUKGOSFA-UHFFFAOYSA-M
XLogP1.68
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-(3-fluoro-4-methylphenyl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 3673075
N-(3,4-dimethylphenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-fluorobenzamide
CID 7032363
5-(azepan-1-ylsulfonyl)-N-(4-chlorophenyl)-2-fluorobenzamide
CID 4085587
N-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329298
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-morpholin-4-ylsulfonylbenzamide
CID 55480057
3-(azepan-1-ylsulfonyl)-N-(3-fluoro-4-methylphenyl)benzamide
CID 9119993
2-bromo-N-(3,4-difluorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26694497
(3R)-1-(benzenesulfonyl)-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 28550014
N-(3,5-difluorophenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 27906905
N-cyclopentyl-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 27261803
N-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide
CID 23958804
N-(3,5-dimethylphenyl)-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26696294

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[(3-fluoro-4-methylphenyl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of 1-[4-fluoro-3-[(3-fluoro-4-methylphenyl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate (CID 4524263) is 1-[4-fluoro-3-[(3-fluoro-4-methylphenyl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for 1-[4-fluoro-3-[(3-fluoro-4-methylphenyl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for 1-[4-fluoro-3-[(3-fluoro-4-methylphenyl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate is Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC(C(=O)[O-])C3)ccc2F)cc1F.
What is the InChIKey of 1-[4-fluoro-3-[(3-fluoro-4-methylphenyl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is PUNIZBPUKGOSFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20F2N2O5S/c1-12-4-5-14(9-18(12)22)23-19(25)16-10-15(6-7-17(16)21)30(28,29)24-8-2-3-13(11-24)20(26)27/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,23,25)(H,26,27)/p-1.
What are the key properties of 1-[4-fluoro-3-[(3-fluoro-4-methylphenyl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate?
1-[4-fluoro-3-[(3-fluoro-4-methylphenyl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 437.44 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[(3-fluoro-4-methylphenyl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 4524263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).