(1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

C22H22ClN3O4S — CID 52952388

IUPAC(1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESC[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(cc3cc(Cl)ccc32)C1)C(=O)O
InChIInChI=1S/C22H22ClN3O4S/c1-14-20(15-5-3-2-4-6-15)22(14,21(27)28)24-31(29,30)25-9-10-26-18(13-25)12-16-11-17(23)7-8-19(16)26/h2-8,11-12,14,20,24H,9-10,13H2,1H3,(H,27,28)/t14-,20-,22+/m1/s1
InChIKeyNVERRANKYVTEPN-ZFGLAFRWSA-N
MW459.96 g/mol
LogP3.20
Rot. Bonds5

About (1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

(1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 52952388) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is (1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID52952388
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Name(1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESC[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(cc3cc(Cl)ccc32)C1)C(=O)O
InChIInChI=1S/C22H22ClN3O4S/c1-14-20(15-5-3-2-4-6-15)22(14,21(27)28)24-31(29,30)25-9-10-26-18(13-25)12-16-11-17(23)7-8-19(16)26/h2-8,11-12,14,20,24H,9-10,13H2,1H3,(H,27,28)/t14-,20-,22+/m1/s1
InChIKeyNVERRANKYVTEPN-ZFGLAFRWSA-N
XLogP3.20
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 52952388) is (1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(cc3cc(Cl)ccc32)C1)C(=O)O.
What is the InChIKey of (1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is NVERRANKYVTEPN-ZFGLAFRWSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-14-20(15-5-3-2-4-6-15)22(14,21(27)28)24-31(29,30)25-9-10-26-18(13-25)12-16-11-17(23)7-8-19(16)26/h2-8,11-12,14,20,24H,9-10,13H2,1H3,(H,27,28)/t14-,20-,22+/m1/s1.
What are the key properties of (1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 459.96 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-[(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 52952388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).