N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide

C26H26ClN5O4S — CID 90012472

IUPACN-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
SMILESO=C(c1ccc(Cl)cc1)N1CCC(S(=O)(=O)c2ccc(N(C(=O)C3CNC3)c3cccnn3)cc2)CC1
InChIInChI=1S/C26H26ClN5O4S/c27-20-5-3-18(4-6-20)25(33)31-14-11-23(12-15-31)37(35,36)22-9-7-21(8-10-22)32(24-2-1-13-29-30-24)26(34)19-16-28-17-19/h1-10,13,19,23,28H,11-12,14-17H2
InChIKeyDAPOXIUHCGOUEP-UHFFFAOYSA-N
MW540.05 g/mol
LogP3.09
Rot. Bonds6

About N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide

N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide (PubChem CID 90012472) has the molecular formula C26H26ClN5O4S and a molecular weight of 540.05 g/mol. Its IUPAC name is N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
PubChem CID90012472
Molecular FormulaC26H26ClN5O4S
Molecular Weight540.05 g/mol
Exact Mass539.14
IUPAC NameN-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
SMILESO=C(c1ccc(Cl)cc1)N1CCC(S(=O)(=O)c2ccc(N(C(=O)C3CNC3)c3cccnn3)cc2)CC1
InChIInChI=1S/C26H26ClN5O4S/c27-20-5-3-18(4-6-20)25(33)31-14-11-23(12-15-31)37(35,36)22-9-7-21(8-10-22)32(24-2-1-13-29-30-24)26(34)19-16-28-17-19/h1-10,13,19,23,28H,11-12,14-17H2
InChIKeyDAPOXIUHCGOUEP-UHFFFAOYSA-N
XLogP3.09
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.05
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
CID 90012518
N-[4-[1-(4-fluorobenzoyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
CID 90012334
N-[4-[1-(3,4-difluorobenzoyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
CID 90012619
(4-chlorophenyl)-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]methanone
CID 67168197
N-[4-(1-acetylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
CID 90012466
[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 67168519
(3S)-N-[4-[1-(3,5-difluorobenzoyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 90012897
tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 90012282
(4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 90589559
3-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 90012560
[4-(benzenesulfonyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 90589122
4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride
CID 87288005

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide?
The IUPAC name of N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide (CID 90012472) is N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide.
What is the SMILES notation for N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide?
The canonical SMILES for N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide is O=C(c1ccc(Cl)cc1)N1CCC(S(=O)(=O)c2ccc(N(C(=O)C3CNC3)c3cccnn3)cc2)CC1.
What is the InChIKey of N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide?
The InChIKey is DAPOXIUHCGOUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O4S/c27-20-5-3-18(4-6-20)25(33)31-14-11-23(12-15-31)37(35,36)22-9-7-21(8-10-22)32(24-2-1-13-29-30-24)26(34)19-16-28-17-19/h1-10,13,19,23,28H,11-12,14-17H2.
What are the key properties of N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide?
N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide has a molecular weight of 540.05 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]sulfonylphenyl]-N-pyridazin-3-ylazetidine-3-carboxamide is sourced from PubChem (CID 90012472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).