ethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate

C29H32N2O6S — CID 93472681

IUPACethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3OC)c2)C1
InChIInChI=1S/C29H32N2O6S/c1-3-37-29(33)24-14-10-18-30(21-24)28(32)23-13-9-15-25(19-23)38(34,35)31(20-22-11-5-4-6-12-22)26-16-7-8-17-27(26)36-2/h4-9,11-13,15-17,19,24H,3,10,14,18,20-21H2,1-2H3/t24-/m0/s1
InChIKeyGDDPSVGNXFHLDT-DEOSSOPVSA-N
MW536.65 g/mol
LogP4.51
Rot. Bonds9

About ethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate

ethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate (PubChem CID 93472681) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is ethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate
PubChem CID93472681
Molecular FormulaC29H32N2O6S
Molecular Weight536.65 g/mol
Exact Mass536.20
IUPAC Nameethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3OC)c2)C1
InChIInChI=1S/C29H32N2O6S/c1-3-37-29(33)24-14-10-18-30(21-24)28(32)23-13-9-15-25(19-23)38(34,35)31(20-22-11-5-4-6-12-22)26-16-7-8-17-27(26)36-2/h4-9,11-13,15-17,19,24H,3,10,14,18,20-21H2,1-2H3/t24-/m0/s1
InChIKeyGDDPSVGNXFHLDT-DEOSSOPVSA-N
XLogP4.51
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate
CID 24981827
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CID 46684274
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CID 25162125
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CID 94014630
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-pentan-2-ylbenzamide
CID 4832234
ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
CID 31469286
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
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CID 47005233

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate (CID 93472681) is ethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3OC)c2)C1.
What is the InChIKey of ethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is GDDPSVGNXFHLDT-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-3-37-29(33)24-14-10-18-30(21-24)28(32)23-13-9-15-25(19-23)38(34,35)31(20-22-11-5-4-6-12-22)26-16-7-8-17-27(26)36-2/h4-9,11-13,15-17,19,24H,3,10,14,18,20-21H2,1-2H3/t24-/m0/s1.
What are the key properties of ethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 93472681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).