4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide

C27H31Cl2N5O5S — CID 91445396

IUPAC4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide
SMILESCc1cc(=O)n(-c2cccc(S(=O)(=O)NC(=O)N3CCC(N4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)CC3)c2)[nH]1
InChIInChI=1S/C27H31Cl2N5O5S/c1-18-15-26(35)34(30-18)20-3-2-4-23(16-20)40(37,38)31-27(36)33-11-7-19(8-12-33)32-13-9-21(10-14-32)39-22-5-6-24(28)25(29)17-22/h2-6,15-17,19,21,30H,7-14H2,1H3,(H,31,36)
InChIKeyMGQRHTUWIZRFOX-UHFFFAOYSA-N
MW608.55 g/mol
LogP4.19
Rot. Bonds6

About 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide

4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide (PubChem CID 91445396) has the molecular formula C27H31Cl2N5O5S and a molecular weight of 608.55 g/mol. Its IUPAC name is 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide
PubChem CID91445396
Molecular FormulaC27H31Cl2N5O5S
Molecular Weight608.55 g/mol
Exact Mass607.14
IUPAC Name4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide
SMILESCc1cc(=O)n(-c2cccc(S(=O)(=O)NC(=O)N3CCC(N4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)CC3)c2)[nH]1
InChIInChI=1S/C27H31Cl2N5O5S/c1-18-15-26(35)34(30-18)20-3-2-4-23(16-20)40(37,38)31-27(36)33-11-7-19(8-12-33)32-13-9-21(10-14-32)39-22-5-6-24(28)25(29)17-22/h2-6,15-17,19,21,30H,7-14H2,1H3,(H,31,36)
InChIKeyMGQRHTUWIZRFOX-UHFFFAOYSA-N
XLogP4.19
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.55
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 22397435
4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide
CID 153458865
4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide
CID 153458867
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 22397445
N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-methoxybenzamide
CID 23102764
(3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 71462391
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 68580116
N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]cyclohexanecarbonyl]benzamide
CID 10227360
[(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
CID 136580930
[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-[3-methyl-5-(methylamino)-1,2-thiazol-4-yl]methanone
CID 91644564
4-methoxy-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 110748344

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide (CID 91445396) is 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide is Cc1cc(=O)n(-c2cccc(S(=O)(=O)NC(=O)N3CCC(N4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)CC3)c2)[nH]1.
What is the InChIKey of 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide?
The InChIKey is MGQRHTUWIZRFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O5S/c1-18-15-26(35)34(30-18)20-3-2-4-23(16-20)40(37,38)31-27(36)33-11-7-19(8-12-33)32-13-9-21(10-14-32)39-22-5-6-24(28)25(29)17-22/h2-6,15-17,19,21,30H,7-14H2,1H3,(H,31,36).
What are the key properties of 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide?
4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide has a molecular weight of 608.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide is sourced from PubChem (CID 91445396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).