ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate

C17H23ClN2O5S — CID 2485823

IUPACethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H23ClN2O5S/c1-3-25-17(22)13-5-4-10-20(11-13)16(21)12-19(2)26(23,24)15-8-6-14(18)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3/t13-/m0/s1
InChIKeyZACBIWOJHVOQAA-ZDUSSCGKSA-N
MW402.90 g/mol
LogP1.76
Rot. Bonds6

About ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate (PubChem CID 2485823) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate
PubChem CID2485823
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Nameethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H23ClN2O5S/c1-3-25-17(22)13-5-4-10-20(11-13)16(21)12-19(2)26(23,24)15-8-6-14(18)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3/t13-/m0/s1
InChIKeyZACBIWOJHVOQAA-ZDUSSCGKSA-N
XLogP1.76
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 119378427
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide;hydrochloride
CID 119484347
ethyl 1-[2-(N-methylanilino)acetyl]piperidine-3-carboxylate
CID 78782540
4-chloro-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 119645347
4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]morpholine-2-carboxylic acid
CID 119238890
ethyl 1-[2-(2-methyl-N-methylsulfonylanilino)acetyl]piperidine-3-carboxylate
CID 46418830
N-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 119467147
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
ethyl 1-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate
CID 1076440
ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 17119264
ethyl 1-(2-methylsulfonylacetyl)piperidine-3-carboxylate
CID 61340322
ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 126234271

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate (CID 2485823) is ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate?
The InChIKey is ZACBIWOJHVOQAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23ClN2O5S/c1-3-25-17(22)13-5-4-10-20(11-13)16(21)12-19(2)26(23,24)15-8-6-14(18)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate has a molecular weight of 402.90 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 2485823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).