N-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

C20H18ClF3N2O5S — CID 4965136

IUPACN-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C20H18ClF3N2O5S/c21-15-3-1-13(20(22,23)24)9-18(15)32(28,29)26-7-5-12(6-8-26)19(27)25-14-2-4-16-17(10-14)31-11-30-16/h1-4,9-10,12H,5-8,11H2,(H,25,27)
InChIKeyBBDOWQHFFJNPOJ-UHFFFAOYSA-N
MW490.89 g/mol
LogP4.13
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 4965136) has the molecular formula C20H18ClF3N2O5S and a molecular weight of 490.89 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID4965136
Molecular FormulaC20H18ClF3N2O5S
Molecular Weight490.89 g/mol
Exact Mass490.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C20H18ClF3N2O5S/c21-15-3-1-13(20(22,23)24)9-18(15)32(28,29)26-7-5-12(6-8-26)19(27)25-14-2-4-16-17(10-14)31-11-30-16/h1-4,9-10,12H,5-8,11H2,(H,25,27)
InChIKeyBBDOWQHFFJNPOJ-UHFFFAOYSA-N
XLogP4.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.89
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 3523433
1-(2,5-dichlorophenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 1303925
N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 4848895
N-(1,3-benzodioxol-5-yl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288787
N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1264990
N-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26532315
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 2210411
N-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224462
N-(1,3-benzodioxol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43921459
N-(3-carbamoyl-4-fluorophenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 39213693
1-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109143748
3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 146134401

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 4965136) is N-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is BBDOWQHFFJNPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O5S/c21-15-3-1-13(20(22,23)24)9-18(15)32(28,29)26-7-5-12(6-8-26)19(27)25-14-2-4-16-17(10-14)31-11-30-16/h1-4,9-10,12H,5-8,11H2,(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 490.89 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 4965136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).