(1S,2R,3R)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

C22H23ClN2O4S — CID 52952076

IUPAC(1S,2R,3R)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESC[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CC=C(c2ccc(Cl)cc2)CC1)C(=O)O
InChIInChI=1S/C22H23ClN2O4S/c1-15-20(18-5-3-2-4-6-18)22(15,21(26)27)24-30(28,29)25-13-11-17(12-14-25)16-7-9-19(23)10-8-16/h2-11,15,20,24H,12-14H2,1H3,(H,26,27)/t15-,20-,22+/m1/s1
InChIKeyXWUCDOCUSPAHFU-QPJICYPMSA-N
MW446.96 g/mol
LogP3.52
Rot. Bonds6

About (1S,2R,3R)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

(1S,2R,3R)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 52952076) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is (1S,2R,3R)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID52952076
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name(1S,2R,3R)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESC[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CC=C(c2ccc(Cl)cc2)CC1)C(=O)O
InChIInChI=1S/C22H23ClN2O4S/c1-15-20(18-5-3-2-4-6-18)22(15,21(26)27)24-30(28,29)25-13-11-17(12-14-25)16-7-9-19(23)10-8-16/h2-11,15,20,24H,12-14H2,1H3,(H,26,27)/t15-,20-,22+/m1/s1
InChIKeyXWUCDOCUSPAHFU-QPJICYPMSA-N
XLogP3.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 52952076) is (1S,2R,3R)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CC=C(c2ccc(Cl)cc2)CC1)C(=O)O.
What is the InChIKey of (1S,2R,3R)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is XWUCDOCUSPAHFU-QPJICYPMSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-15-20(18-5-3-2-4-6-18)22(15,21(26)27)24-30(28,29)25-13-11-17(12-14-25)16-7-9-19(23)10-8-16/h2-11,15,20,24H,12-14H2,1H3,(H,26,27)/t15-,20-,22+/m1/s1.
What are the key properties of (1S,2R,3R)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 446.96 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 52952076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).