[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate

C27H27ClN2O6S — CID 16550879

IUPAC[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)cc1
InChIInChI=1S/C27H27ClN2O6S/c1-29(37(33,34)25-13-11-23(35-2)12-14-25)22-7-9-24(10-8-22)36-27(32)20-15-17-30(18-16-20)26(31)19-3-5-21(28)6-4-19/h3-14,20H,15-18H2,1-2H3
InChIKeyCKFLOQAFDYLCMZ-UHFFFAOYSA-N
MW543.04 g/mol
LogP4.63
Rot. Bonds7

About [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate

[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate (PubChem CID 16550879) has the molecular formula C27H27ClN2O6S and a molecular weight of 543.04 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
PubChem CID16550879
Molecular FormulaC27H27ClN2O6S
Molecular Weight543.04 g/mol
Exact Mass542.13
IUPAC Name[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)cc1
InChIInChI=1S/C27H27ClN2O6S/c1-29(37(33,34)25-13-11-23(35-2)12-14-25)22-7-9-24(10-8-22)36-27(32)20-15-17-30(18-16-20)26(31)19-3-5-21(28)6-4-19/h3-14,20H,15-18H2,1-2H3
InChIKeyCKFLOQAFDYLCMZ-UHFFFAOYSA-N
XLogP4.63
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.04
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-propan-2-ylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 18228909
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate
CID 43043816
ethyl 1-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperidine-4-carboxylate
CID 23761964
methyl 1-[4-(dimethylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 51153899
(4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 58649395
ethyl 1-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate
CID 1076440
4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide
CID 2228314
(4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate
CID 58649393
(4-chlorophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396841
4-(4-aminopiperidine-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride
CID 119375145
N-methyl-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 1107832
N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide
CID 4275208

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate (CID 16550879) is [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate is COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The InChIKey is CKFLOQAFDYLCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O6S/c1-29(37(33,34)25-13-11-23(35-2)12-14-25)22-7-9-24(10-8-22)36-27(32)20-15-17-30(18-16-20)26(31)19-3-5-21(28)6-4-19/h3-14,20H,15-18H2,1-2H3.
What are the key properties of [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate has a molecular weight of 543.04 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 16550879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).