methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate

C24H30ClN3O4S — CID 15670456

IUPACmethyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate
SMILESCOC(=O)CCCC/C=C\[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1cccnc1
InChIInChI=1S/C24H30ClN3O4S/c1-32-24(29)9-5-3-2-4-8-22-15-21(18-28(22)17-19-7-6-14-26-16-19)27-33(30,31)23-12-10-20(25)11-13-23/h4,6-8,10-14,16,21-22,27H,2-3,5,9,15,17-18H2,1H3/b8-4-/t21-,22-/m1/s1
InChIKeyLVTZHYQITQUOTL-YSXZVRBFSA-N
MW492.04 g/mol
LogP3.95
Rot. Bonds11

About methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate

methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate (PubChem CID 15670456) has the molecular formula C24H30ClN3O4S and a molecular weight of 492.04 g/mol. Its IUPAC name is methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate
PubChem CID15670456
Molecular FormulaC24H30ClN3O4S
Molecular Weight492.04 g/mol
Exact Mass491.16
IUPAC Namemethyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate
SMILESCOC(=O)CCCC/C=C\[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1cccnc1
InChIInChI=1S/C24H30ClN3O4S/c1-32-24(29)9-5-3-2-4-8-22-15-21(18-28(22)17-19-7-6-14-26-16-19)27-33(30,31)23-12-10-20(25)11-13-23/h4,6-8,10-14,16,21-22,27H,2-3,5,9,15,17-18H2,1H3/b8-4-/t21-,22-/m1/s1
InChIKeyLVTZHYQITQUOTL-YSXZVRBFSA-N
XLogP3.95
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate?
The IUPAC name of methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate (CID 15670456) is methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate.
What is the SMILES notation for methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate?
The canonical SMILES for methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate is COC(=O)CCCC/C=C\[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1cccnc1.
What is the InChIKey of methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate?
The InChIKey is LVTZHYQITQUOTL-YSXZVRBFSA-N. The full InChI is InChI=1S/C24H30ClN3O4S/c1-32-24(29)9-5-3-2-4-8-22-15-21(18-28(22)17-19-7-6-14-26-16-19)27-33(30,31)23-12-10-20(25)11-13-23/h4,6-8,10-14,16,21-22,27H,2-3,5,9,15,17-18H2,1H3/b8-4-/t21-,22-/m1/s1.
What are the key properties of methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate?
methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate has a molecular weight of 492.04 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate is sourced from PubChem (CID 15670456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).