N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C23H22Cl2N4O6S2 — CID 53391437

IUPACN-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NC1CCN(S(=O)(=O)c2cc(C#N)ccc2Oc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C23H22Cl2N4O6S2/c1-14-23(15(2)35-27-14)36(30,31)28-19-5-7-29(8-6-19)37(32,33)22-9-16(13-26)3-4-21(22)34-20-11-17(24)10-18(25)12-20/h3-4,9-12,19,28H,5-8H2,1-2H3
InChIKeyMZCMFSFPVSUKLA-UHFFFAOYSA-N
MW585.49 g/mol
LogP4.39
Rot. Bonds7

About N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 53391437) has the molecular formula C23H22Cl2N4O6S2 and a molecular weight of 585.49 g/mol. Its IUPAC name is N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID53391437
Molecular FormulaC23H22Cl2N4O6S2
Molecular Weight585.49 g/mol
Exact Mass584.04
IUPAC NameN-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NC1CCN(S(=O)(=O)c2cc(C#N)ccc2Oc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C23H22Cl2N4O6S2/c1-14-23(15(2)35-27-14)36(30,31)28-19-5-7-29(8-6-19)37(32,33)22-9-16(13-26)3-4-21(22)34-20-11-17(24)10-18(25)12-20/h3-4,9-12,19,28H,5-8H2,1-2H3
InChIKeyMZCMFSFPVSUKLA-UHFFFAOYSA-N
XLogP4.39
TPSA142.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]morpholine-4-carboxamide
CID 53391438
4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 68520131
1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea
CID 58442588
(2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 59208284
4-(3,5-dichlorophenoxy)-3-[4-(3-methoxypropyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 66974908
N-(2-chloro-4-cyanophenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 103791873
[[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate
CID 87222314
N-(1-benzylpiperidin-4-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 5308247
4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile
CID 91002257
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane
CID 142944501
4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 59549124
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride
CID 158770344

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 53391437) is N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NC1CCN(S(=O)(=O)c2cc(C#N)ccc2Oc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is MZCMFSFPVSUKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O6S2/c1-14-23(15(2)35-27-14)36(30,31)28-19-5-7-29(8-6-19)37(32,33)22-9-16(13-26)3-4-21(22)34-20-11-17(24)10-18(25)12-20/h3-4,9-12,19,28H,5-8H2,1-2H3.
What are the key properties of N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 585.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 53391437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).