ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate

C22H26N2O5S — CID 100659615

IUPACethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1C
InChIInChI=1S/C22H26N2O5S/c1-3-29-22(26)19-12-7-13-20(16(19)2)23-21(25)17-9-8-14-24(15-17)30(27,28)18-10-5-4-6-11-18/h4-7,10-13,17H,3,8-9,14-15H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyUGZCECOTIQFICA-KRWDZBQOSA-N
MW430.53 g/mol
LogP3.21
Rot. Bonds6

About ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate

ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate (PubChem CID 100659615) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate
PubChem CID100659615
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Nameethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1C
InChIInChI=1S/C22H26N2O5S/c1-3-29-22(26)19-12-7-13-20(16(19)2)23-21(25)17-9-8-14-24(15-17)30(27,28)18-10-5-4-6-11-18/h4-7,10-13,17H,3,8-9,14-15H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyUGZCECOTIQFICA-KRWDZBQOSA-N
XLogP3.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate
CID 100669500
ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 38074517
ethyl 2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 38074512
1-(benzenesulfonyl)-N-[2-methyl-3-(methylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 46461883
1-(benzenesulfonyl)-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 45153730
(3R)-N-(3-carbamoyl-2-methylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 95875581
diethyl 5-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16861579
1-(benzenesulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 133167754
(3R)-1-(benzenesulfonyl)-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
CID 94624120
(3R)-N-(2-ethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1075960
(3R)-1-(benzenesulfonyl)-N-(2-phenylphenyl)piperidine-3-carboxamide
CID 1445014
(3R)-N-(3-chloro-2-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 1081678

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate (CID 100659615) is ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1C.
What is the InChIKey of ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate?
The InChIKey is UGZCECOTIQFICA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-3-29-22(26)19-12-7-13-20(16(19)2)23-21(25)17-9-8-14-24(15-17)30(27,28)18-10-5-4-6-11-18/h4-7,10-13,17H,3,8-9,14-15H2,1-2H3,(H,23,25)/t17-/m0/s1.
What are the key properties of ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate?
ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate has a molecular weight of 430.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate is sourced from PubChem (CID 100659615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).