ethyl 1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]piperidine-4-carboxylate

C23H28N2O6S — CID 2974467

IUPACethyl 1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)CC1
InChIInChI=1S/C23H28N2O6S/c1-4-31-23(27)18-13-15-25(16-14-18)22(26)17-5-7-19(8-6-17)24(2)32(28,29)21-11-9-20(30-3)10-12-21/h5-12,18H,4,13-16H2,1-3H3
InChIKeyBXWNSIYPELNQRB-UHFFFAOYSA-N
MW460.55 g/mol
LogP2.94
Rot. Bonds7

About ethyl 1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]piperidine-4-carboxylate

ethyl 1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]piperidine-4-carboxylate (PubChem CID 2974467) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is ethyl 1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]piperidine-4-carboxylate
PubChem CID2974467
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Nameethyl 1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)CC1
InChIInChI=1S/C23H28N2O6S/c1-4-31-23(27)18-13-15-25(16-14-18)22(26)17-5-7-19(8-6-17)24(2)32(28,29)21-11-9-20(30-3)10-12-21/h5-12,18H,4,13-16H2,1-3H3
InChIKeyBXWNSIYPELNQRB-UHFFFAOYSA-N
XLogP2.94
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 4378076
4-(dimethylsulfamoyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 1277944
4-(diethylsulfamoyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 2926629
1-[4-(4-Acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
CID 4112434
4-(4-(3-(4-(dimethylamino)benzamido)propoxy)phenylsulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
CID 20620757
4-Ethoxy-N-[2-(morpholine-4-carbonyl)-phenyl]-benzenesulfonamide
CID 1090677
[4-(4-Methoxy-phenyl)-piperazin-1-yl]-[4-(morpholine-4-sulfonyl)-phenyl]-methanone
CID 647493
3-Methoxy-N-{1-[4-(morpholine-4-sulfonyl)-phenyl]-piperidin-4-ylmethyl}-benzamide
CID 651404
3-methoxy-N-(4-(4-phenylpiperazine-1-carbonyl)benzyl)benzenesulfonamide
CID 984423
3-methoxy-N-(4-{[4-(4-methoxyphenyl)-1-piperazinyl]carbonyl}benzyl)benzenesulfonamide
CID 984429
3-methoxy-N-[3-(4-morpholinylcarbonyl)phenyl]benzenesulfonamide
CID 984918
N-(2-Methoxy-phenyl)-3-(morpholine-4-sulfonyl)-benzamide
CID 1081943

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]piperidine-4-carboxylate (CID 2974467) is ethyl 1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]piperidine-4-carboxylate?
The InChIKey is BXWNSIYPELNQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-4-31-23(27)18-13-15-25(16-14-18)22(26)17-5-7-19(8-6-17)24(2)32(28,29)21-11-9-20(30-3)10-12-21/h5-12,18H,4,13-16H2,1-3H3.
What are the key properties of ethyl 1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]piperidine-4-carboxylate?
ethyl 1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]piperidine-4-carboxylate has a molecular weight of 460.55 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 2974467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).