(Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid

C23H27ClN2O6S2 — CID 67864093

IUPAC(Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H]2C[C@@H](/C=C\CCCC(=O)O)N(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C23H27ClN2O6S2/c1-17-7-11-21(12-8-17)33(29,30)25-19-15-20(5-3-2-4-6-23(27)28)26(16-19)34(31,32)22-13-9-18(24)10-14-22/h3,5,7-14,19-20,25H,2,4,6,15-16H2,1H3,(H,27,28)/b5-3-/t19-,20-/m1/s1
InChIKeyHXHCWDNZQHJSOG-NFYQCCHDSA-N
MW527.06 g/mol
LogP3.57
Rot. Bonds10

About (Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid

(Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid (PubChem CID 67864093) has the molecular formula C23H27ClN2O6S2 and a molecular weight of 527.06 g/mol. Its IUPAC name is (Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
PubChem CID67864093
Molecular FormulaC23H27ClN2O6S2
Molecular Weight527.06 g/mol
Exact Mass526.10
IUPAC Name(Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H]2C[C@@H](/C=C\CCCC(=O)O)N(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C23H27ClN2O6S2/c1-17-7-11-21(12-8-17)33(29,30)25-19-15-20(5-3-2-4-6-23(27)28)26(16-19)34(31,32)22-13-9-18(24)10-14-22/h3,5,7-14,19-20,25H,2,4,6,15-16H2,1H3,(H,27,28)/b5-3-/t19-,20-/m1/s1
InChIKeyHXHCWDNZQHJSOG-NFYQCCHDSA-N
XLogP3.57
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.06
LogP ≤ 53.57
H-Bond Donors ≤ 52
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

N-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide
CID 57224007
(Z)-6-[(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670420
(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-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670474
(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 15670432
ethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate
CID 67863392
6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(furan-2-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 57011373
(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
6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 57184992
methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-2-yl]hex-5-enoate
CID 57214613
5-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pent-4-enoic acid
CID 57135082

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid (CID 67864093) is (Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid is Cc1ccc(S(=O)(=O)N[C@@H]2C[C@@H](/C=C\CCCC(=O)O)N(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of (Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid?
The InChIKey is HXHCWDNZQHJSOG-NFYQCCHDSA-N. The full InChI is InChI=1S/C23H27ClN2O6S2/c1-17-7-11-21(12-8-17)33(29,30)25-19-15-20(5-3-2-4-6-23(27)28)26(16-19)34(31,32)22-13-9-18(24)10-14-22/h3,5,7-14,19-20,25H,2,4,6,15-16H2,1H3,(H,27,28)/b5-3-/t19-,20-/m1/s1.
What are the key properties of (Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid?
(Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid has a molecular weight of 527.06 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid is sourced from PubChem (CID 67864093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).