ethyl 1-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperidine-4-carboxylate

C23H27ClN2O6S — CID 2929885

IUPACethyl 1-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H27ClN2O6S/c1-3-32-23(28)17-11-13-25(14-12-17)22(27)16-26(20-15-18(24)9-10-21(20)31-2)33(29,30)19-7-5-4-6-8-19/h4-10,15,17H,3,11-14,16H2,1-2H3
InChIKeyOJPQCOHMAKZEBR-UHFFFAOYSA-N
MW495.00 g/mol
LogP3.35
Rot. Bonds8

About ethyl 1-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperidine-4-carboxylate (PubChem CID 2929885) has the molecular formula C23H27ClN2O6S and a molecular weight of 495.00 g/mol. Its IUPAC name is ethyl 1-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperidine-4-carboxylate
PubChem CID2929885
Molecular FormulaC23H27ClN2O6S
Molecular Weight495.00 g/mol
Exact Mass494.13
IUPAC Nameethyl 1-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H27ClN2O6S/c1-3-32-23(28)17-11-13-25(14-12-17)22(27)16-26(20-15-18(24)9-10-21(20)31-2)33(29,30)19-7-5-4-6-8-19/h4-10,15,17H,3,11-14,16H2,1-2H3
InChIKeyOJPQCOHMAKZEBR-UHFFFAOYSA-N
XLogP3.35
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-Chloro-2-methoxyphenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 4969266
N-(5-chloro-2-methoxyphenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8822420
4-acetyl-N-benzyl-6-chloro-N-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 16018294
N-(5-Chloro-2-methoxy-phenyl)-3,4-dimethoxy-N-(2-morpholin-4-yl-2-oxo-ethyl)-benzenesulfonamide
CID 654668
N-(5-chloro-2-methoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 999494
[4-(2-Methoxyphenyl)piperazin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 1075491
Methyl N-(5-chloro-2-methoxyphenyl)-N-[(4-methylphenyl)sulfonyl]glycinate
CID 1103824
N-(5-chloro-2-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 1148718
N-[4-(aminosulfonyl)phenyl]-2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide
CID 2229752
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4797029
N-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 4879349
6-({4-[4-(3-Chlorophenyl)piperazine-1-carbonyl]piperidin-1-YL}sulfonyl)-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one
CID 16009538

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperidine-4-carboxylate (CID 2929885) is ethyl 1-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperidine-4-carboxylate?
The InChIKey is OJPQCOHMAKZEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O6S/c1-3-32-23(28)17-11-13-25(14-12-17)22(27)16-26(20-15-18(24)9-10-21(20)31-2)33(29,30)19-7-5-4-6-8-19/h4-10,15,17H,3,11-14,16H2,1-2H3.
What are the key properties of ethyl 1-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperidine-4-carboxylate has a molecular weight of 495.00 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2929885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).