methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate

C25H22Cl2N2O6S — CID 165341681

IUPACmethyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate
SMILESCOC(=O)C(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H22Cl2N2O6S/c1-35-25(32)22(23(30)17-9-8-15-5-2-3-6-16(15)11-17)28-24(31)21-7-4-10-29(21)36(33,34)20-13-18(26)12-19(27)14-20/h2-3,5-6,8-9,11-14,21-22H,4,7,10H2,1H3,(H,28,31)/t21-,22?/m0/s1
InChIKeyPEUSEILXRIFLPS-HMTLIYDFSA-N
MW549.43 g/mol
LogP3.84
Rot. Bonds7

About methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate

methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate (PubChem CID 165341681) has the molecular formula C25H22Cl2N2O6S and a molecular weight of 549.43 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate
PubChem CID165341681
Molecular FormulaC25H22Cl2N2O6S
Molecular Weight549.43 g/mol
Exact Mass548.06
IUPAC Namemethyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate
SMILESCOC(=O)C(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H22Cl2N2O6S/c1-35-25(32)22(23(30)17-9-8-15-5-2-3-6-16(15)11-17)28-24(31)21-7-4-10-29(21)36(33,34)20-13-18(26)12-19(27)14-20/h2-3,5-6,8-9,11-14,21-22H,4,7,10H2,1H3,(H,28,31)/t21-,22?/m0/s1
InChIKeyPEUSEILXRIFLPS-HMTLIYDFSA-N
XLogP3.84
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-naphthalen-2-ylsulfonyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 8779363
(3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 101196367
N-benzhydryl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 42696103
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 100591301
N-ethyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 6460526
methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[(2,5-dimethylpyrrol-1-yl)methyl]piperidin-1-yl]-5-oxopentanoate
CID 10240233
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
(2S)-N-cyclopropyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 2295117
methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]pentanoate
CID 10197027
(3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid
CID 101196373
(2R)-1-naphthalen-2-ylsulfonyl-N-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 990825
dimethyl-[(2S)-2-methyl-3-[[(2R)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propyl]azanium
CID 8779487

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate?
The IUPAC name of methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate (CID 165341681) is methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate.
What is the SMILES notation for methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate?
The canonical SMILES for methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate is COC(=O)C(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate?
The InChIKey is PEUSEILXRIFLPS-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H22Cl2N2O6S/c1-35-25(32)22(23(30)17-9-8-15-5-2-3-6-16(15)11-17)28-24(31)21-7-4-10-29(21)36(33,34)20-13-18(26)12-19(27)14-20/h2-3,5-6,8-9,11-14,21-22H,4,7,10H2,1H3,(H,28,31)/t21-,22?/m0/s1.
What are the key properties of methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate?
methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate has a molecular weight of 549.43 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate is sourced from PubChem (CID 165341681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).