N-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide

C20H19ClFN3O5S — CID 20868981

IUPACN-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)ccc21
InChIInChI=1S/C20H19ClFN3O5S/c1-24-17-7-5-14(10-18(17)30-20(24)27)31(28,29)25-8-2-3-12(11-25)19(26)23-13-4-6-16(22)15(21)9-13/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,23,26)
InChIKeyPFJCMGNACOTDNY-UHFFFAOYSA-N
MW467.91 g/mol
LogP2.96
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 20868981) has the molecular formula C20H19ClFN3O5S and a molecular weight of 467.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID20868981
Molecular FormulaC20H19ClFN3O5S
Molecular Weight467.91 g/mol
Exact Mass467.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)ccc21
InChIInChI=1S/C20H19ClFN3O5S/c1-24-17-7-5-14(10-18(17)30-20(24)27)31(28,29)25-8-2-3-12(11-25)19(26)23-13-4-6-16(22)15(21)9-13/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,23,26)
InChIKeyPFJCMGNACOTDNY-UHFFFAOYSA-N
XLogP2.96
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 126458308
(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92666513
(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447116
1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide
CID 46374695
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
(3R)-N-(3,4-dichlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26687837
N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 20868978
3-methyl-6-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 40503494
6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 92853813
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673047
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673660
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide (CID 20868981) is N-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide is Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)ccc21.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is PFJCMGNACOTDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O5S/c1-24-17-7-5-14(10-18(17)30-20(24)27)31(28,29)25-8-2-3-12(11-25)19(26)23-13-4-6-16(22)15(21)9-13/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,23,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 467.91 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 20868981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).