(Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride

C22H27Cl2N3O4S — CID 86751375

IUPAC(Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride
SMILESCl.O=C(O)CCC/C=C\C1CC(NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1cccnc1
InChIInChI=1S/C22H26ClN3O4S.ClH/c23-18-8-10-21(11-9-18)31(29,30)25-19-13-20(6-2-1-3-7-22(27)28)26(16-19)15-17-5-4-12-24-14-17;/h2,4-6,8-12,14,19-20,25H,1,3,7,13,15-16H2,(H,27,28);1H/b6-2-;
InChIKeyJGCFJVFIRFTRKJ-FHERWMFHSA-N
MW500.45 g/mol
LogP3.89
Rot. Bonds10

About (Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride

(Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride (PubChem CID 86751375) has the molecular formula C22H27Cl2N3O4S and a molecular weight of 500.45 g/mol. Its IUPAC name is (Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride.

Molecular Properties

Compound Name(Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride
PubChem CID86751375
Molecular FormulaC22H27Cl2N3O4S
Molecular Weight500.45 g/mol
Exact Mass499.11
IUPAC Name(Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride
SMILESCl.O=C(O)CCC/C=C\C1CC(NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1cccnc1
InChIInChI=1S/C22H26ClN3O4S.ClH/c23-18-8-10-21(11-9-18)31(29,30)25-19-13-20(6-2-1-3-7-22(27)28)26(16-19)15-17-5-4-12-24-14-17;/h2,4-6,8-12,14,19-20,25H,1,3,7,13,15-16H2,(H,27,28);1H/b6-2-;
InChIKeyJGCFJVFIRFTRKJ-FHERWMFHSA-N
XLogP3.89
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.89
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

(Z)-6-[(2R,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 90815210
5-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pent-4-enoic acid
CID 57135082
(Z)-6-[(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670420
methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate
CID 15670456
6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 57184992
(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 15670432
(Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670474
6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(furan-2-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 57011373
methyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate
CID 57191432
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-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
CID 67864093
(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670384

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride?
The IUPAC name of (Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride (CID 86751375) is (Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride.
What is the SMILES notation for (Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride?
The canonical SMILES for (Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride is Cl.O=C(O)CCC/C=C\C1CC(NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1cccnc1.
What is the InChIKey of (Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride?
The InChIKey is JGCFJVFIRFTRKJ-FHERWMFHSA-N. The full InChI is InChI=1S/C22H26ClN3O4S.ClH/c23-18-8-10-21(11-9-18)31(29,30)25-19-13-20(6-2-1-3-7-22(27)28)26(16-19)15-17-5-4-12-24-14-17;/h2,4-6,8-12,14,19-20,25H,1,3,7,13,15-16H2,(H,27,28);1H/b6-2-;.
What are the key properties of (Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride?
(Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride has a molecular weight of 500.45 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride is sourced from PubChem (CID 86751375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).