[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate

C20H23ClN2O6S2 — CID 43043816

IUPAC[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate
SMILESCN(c1ccc(OC(=O)C2CCCN(S(C)(=O)=O)C2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O6S2/c1-22(31(27,28)19-11-5-16(21)6-12-19)17-7-9-18(10-8-17)29-20(24)15-4-3-13-23(14-15)30(2,25)26/h5-12,15H,3-4,13-14H2,1-2H3
InChIKeyDNYYYXJJZVHFLY-UHFFFAOYSA-N
MW487.00 g/mol
LogP2.74
Rot. Bonds6

About [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate

[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate (PubChem CID 43043816) has the molecular formula C20H23ClN2O6S2 and a molecular weight of 487.00 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate
PubChem CID43043816
Molecular FormulaC20H23ClN2O6S2
Molecular Weight487.00 g/mol
Exact Mass486.07
IUPAC Name[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate
SMILESCN(c1ccc(OC(=O)C2CCCN(S(C)(=O)=O)C2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O6S2/c1-22(31(27,28)19-11-5-16(21)6-12-19)17-7-9-18(10-8-17)29-20(24)15-4-3-13-23(14-15)30(2,25)26/h5-12,15H,3-4,13-14H2,1-2H3
InChIKeyDNYYYXJJZVHFLY-UHFFFAOYSA-N
XLogP2.74
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 52.74
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-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 16550879
(4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate
CID 134042885
(2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate
CID 55556065
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
[4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 32759546
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3526342
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 5059176
(3-methoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46545357
[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 3258390
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 154771102
1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 47140984
[4-[(2-fluorophenyl)sulfonyl-methylamino]phenyl] cyclopropanecarboxylate
CID 26208288

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate?
The IUPAC name of [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate (CID 43043816) is [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate is CN(c1ccc(OC(=O)C2CCCN(S(C)(=O)=O)C2)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate?
The InChIKey is DNYYYXJJZVHFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O6S2/c1-22(31(27,28)19-11-5-16(21)6-12-19)17-7-9-18(10-8-17)29-20(24)15-4-3-13-23(14-15)30(2,25)26/h5-12,15H,3-4,13-14H2,1-2H3.
What are the key properties of [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate?
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate has a molecular weight of 487.00 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 43043816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).