N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide

C21H22FN3O6S — CID 43061966

IUPACN-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)Nc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2F)C1
InChIInChI=1S/C21H22FN3O6S/c1-32(28,29)25-8-2-3-14(11-25)21(27)24-17-10-15(5-6-16(17)22)23-20(26)13-4-7-18-19(9-13)31-12-30-18/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeySFGYQFQYRLCTNU-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.42
Rot. Bonds5

About N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide

N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 43061966) has the molecular formula C21H22FN3O6S and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID43061966
Molecular FormulaC21H22FN3O6S
Molecular Weight463.49 g/mol
Exact Mass463.12
IUPAC NameN-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)Nc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2F)C1
InChIInChI=1S/C21H22FN3O6S/c1-32(28,29)25-8-2-3-14(11-25)21(27)24-17-10-15(5-6-16(17)22)23-20(26)13-4-7-18-19(9-13)31-12-30-18/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeySFGYQFQYRLCTNU-UHFFFAOYSA-N
XLogP2.42
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 17023400
(3R)-N-(1,3-benzodioxol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447151
N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43061963
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 71904754
1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779230
N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
CID 2981655
N-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089191
(3R)-N-(5-acetamido-2-methoxyphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 25469701
N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 110866984
(3S)-N-(3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258343
N-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 55766233

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 43061966) is N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)N1CCCC(C(=O)Nc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2F)C1.
What is the InChIKey of N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is SFGYQFQYRLCTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O6S/c1-32(28,29)25-8-2-3-14(11-25)21(27)24-17-10-15(5-6-16(17)22)23-20(26)13-4-7-18-19(9-13)31-12-30-18/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide?
N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 43061966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).