methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate

C28H31ClN2O4S — CID 57205892

IUPACmethyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate
SMILESCOC(=O)CCCC=C[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1cccc2ccccc12
InChIInChI=1S/C28H31ClN2O4S/c1-35-28(32)13-4-2-3-11-25-18-24(30-36(33,34)26-16-14-23(29)15-17-26)20-31(25)19-22-10-7-9-21-8-5-6-12-27(21)22/h3,5-12,14-17,24-25,30H,2,4,13,18-20H2,1H3/t24-,25-/m1/s1
InChIKeyAGSINGVSANXLIS-JWQCQUIFSA-N
MW527.09 g/mol
LogP5.31
Rot. Bonds10

About methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate

methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate (PubChem CID 57205892) has the molecular formula C28H31ClN2O4S and a molecular weight of 527.09 g/mol. Its IUPAC name is methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate.

Molecular Properties

Compound Namemethyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate
PubChem CID57205892
Molecular FormulaC28H31ClN2O4S
Molecular Weight527.09 g/mol
Exact Mass526.17
IUPAC Namemethyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate
SMILESCOC(=O)CCCC=C[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1cccc2ccccc12
InChIInChI=1S/C28H31ClN2O4S/c1-35-28(32)13-4-2-3-11-25-18-24(30-36(33,34)26-16-14-23(29)15-17-26)20-31(25)19-22-10-7-9-21-8-5-6-12-27(21)22/h3,5-12,14-17,24-25,30H,2,4,13,18-20H2,1H3/t24-,25-/m1/s1
InChIKeyAGSINGVSANXLIS-JWQCQUIFSA-N
XLogP5.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-2-yl]hex-5-enoate
CID 57214613
(Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670474
methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate
CID 15670456
(Z)-6-[(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670420
6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 57184992
6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(furan-2-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 57011373
(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 15670432
(Z)-6-[(2R,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 90815210
(Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride
CID 86751375
5-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pent-4-enoic acid
CID 57135082
(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670384
(Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
CID 67864093

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate?
The IUPAC name of methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate (CID 57205892) is methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate.
What is the SMILES notation for methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate?
The canonical SMILES for methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate is COC(=O)CCCC=C[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1cccc2ccccc12.
What is the InChIKey of methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate?
The InChIKey is AGSINGVSANXLIS-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H31ClN2O4S/c1-35-28(32)13-4-2-3-11-25-18-24(30-36(33,34)26-16-14-23(29)15-17-26)20-31(25)19-22-10-7-9-21-8-5-6-12-27(21)22/h3,5-12,14-17,24-25,30H,2,4,13,18-20H2,1H3/t24-,25-/m1/s1.
What are the key properties of methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate?
methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate has a molecular weight of 527.09 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate is sourced from PubChem (CID 57205892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).