ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate

C22H25ClN2O5S — CID 100799616

IUPACethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C22H25ClN2O5S/c1-2-30-21(26)14-16-5-9-19(10-6-16)24-22(27)17-4-3-13-25(15-17)31(28,29)20-11-7-18(23)8-12-20/h5-12,17H,2-4,13-15H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyAKNOOCLFBNQFRZ-KRWDZBQOSA-N
MW464.97 g/mol
LogP3.48
Rot. Bonds7

About ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate

ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate (PubChem CID 100799616) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate
PubChem CID100799616
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Nameethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C22H25ClN2O5S/c1-2-30-21(26)14-16-5-9-19(10-6-16)24-22(27)17-4-3-13-25(15-17)31(28,29)20-11-7-18(23)8-12-20/h5-12,17H,2-4,13-15H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyAKNOOCLFBNQFRZ-KRWDZBQOSA-N
XLogP3.48
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[[1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate
CID 133159617
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673047
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673660
ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 133189497
(3S)-1-(4-methylphenyl)sulfonyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-3-carboxamide
CID 125047577
N-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151854
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 126381630
1-(benzenesulfonyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 16862471
ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate
CID 100798707
(3R)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 39279777

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate (CID 100799616) is ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate?
The InChIKey is AKNOOCLFBNQFRZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c1-2-30-21(26)14-16-5-9-19(10-6-16)24-22(27)17-4-3-13-25(15-17)31(28,29)20-11-7-18(23)8-12-20/h5-12,17H,2-4,13-15H2,1H3,(H,24,27)/t17-/m0/s1.
What are the key properties of ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate?
ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate has a molecular weight of 464.97 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 100799616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).