ethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate

C24H29ClN2O5S — CID 94027087

IUPACethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C24H29ClN2O5S/c1-2-32-24(29)19-12-13-22(21(25)16-19)26-23(28)20-11-6-14-27(17-20)33(30,31)15-7-10-18-8-4-3-5-9-18/h3-5,8-9,12-13,16,20H,2,6-7,10-11,14-15,17H2,1H3,(H,26,28)/t20-/m1/s1
InChIKeyNNLSRVTUOAVXQD-HXUWFJFHSA-N
MW493.03 g/mol
LogP4.13
Rot. Bonds9

About ethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate

ethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate (PubChem CID 94027087) has the molecular formula C24H29ClN2O5S and a molecular weight of 493.03 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate
PubChem CID94027087
Molecular FormulaC24H29ClN2O5S
Molecular Weight493.03 g/mol
Exact Mass492.15
IUPAC Nameethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C24H29ClN2O5S/c1-2-32-24(29)19-12-13-22(21(25)16-19)26-23(28)20-11-6-14-27(17-20)33(30,31)15-7-10-18-8-4-3-5-9-18/h3-5,8-9,12-13,16,20H,2,6-7,10-11,14-15,17H2,1H3,(H,26,28)/t20-/m1/s1
InChIKeyNNLSRVTUOAVXQD-HXUWFJFHSA-N
XLogP4.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

(3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28567196
ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 99644749
(3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28566089
(3S)-N-(2,4-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92683451
ethyl 4-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 99948993
ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 99948995
(3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92671968
N-(4-methoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43916521
(3R)-N-(3-methoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 99949692
(3S)-N-butyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30382241
(3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28636107
ethyl 1-[1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 43885626

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate (CID 94027087) is ethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate?
The InChIKey is NNLSRVTUOAVXQD-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29ClN2O5S/c1-2-32-24(29)19-12-13-22(21(25)16-19)26-23(28)20-11-6-14-27(17-20)33(30,31)15-7-10-18-8-4-3-5-9-18/h3-5,8-9,12-13,16,20H,2,6-7,10-11,14-15,17H2,1H3,(H,26,28)/t20-/m1/s1.
What are the key properties of ethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate?
ethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate has a molecular weight of 493.03 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 94027087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).