methyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate

C18H20ClN3O4S — CID 57191432

IUPACmethyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1cccnc1
InChIInChI=1S/C18H20ClN3O4S/c1-26-18(23)17-9-15(12-22(17)11-13-3-2-8-20-10-13)21-27(24,25)16-6-4-14(19)5-7-16/h2-8,10,15,17,21H,9,11-12H2,1H3/t15-,17+/m1/s1
InChIKeyMGWZIYXZISGADT-WBVHZDCISA-N
MW409.90 g/mol
LogP1.83
Rot. Bonds6

About methyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate (PubChem CID 57191432) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate
PubChem CID57191432
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Namemethyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1cccnc1
InChIInChI=1S/C18H20ClN3O4S/c1-26-18(23)17-9-15(12-22(17)11-13-3-2-8-20-10-13)21-27(24,25)16-6-4-14(19)5-7-16/h2-8,10,15,17,21H,9,11-12H2,1H3/t15-,17+/m1/s1
InChIKeyMGWZIYXZISGADT-WBVHZDCISA-N
XLogP1.83
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate
CID 15670456
5-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pent-4-enoic acid
CID 57135082
(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
methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 42436955
methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 115617309
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45247023
3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
CID 10254784
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
methyl 4-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylate
CID 115617333
methyl 4-hydroxy-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 112632372
4-chloro-N-[5-(pyridine-3-carbonyl)-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
CID 10364382

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate (CID 57191432) is methyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1cccnc1.
What is the InChIKey of methyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate?
The InChIKey is MGWZIYXZISGADT-WBVHZDCISA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-26-18(23)17-9-15(12-22(17)11-13-3-2-8-20-10-13)21-27(24,25)16-6-4-14(19)5-7-16/h2-8,10,15,17,21H,9,11-12H2,1H3/t15-,17+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate has a molecular weight of 409.90 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 57191432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).