N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide

C22H19N3O2S2 — CID 67526308

IUPACN-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3cnc4ccccc4n3)s2)[C@H]1c1ccccc1
InChIInChI=1S/C22H19N3O2S2/c1-14-21(15-7-3-2-4-8-15)22(14)25-29(26,27)20-12-11-19(28-20)18-13-23-16-9-5-6-10-17(16)24-18/h2-14,21-22,25H,1H3/t14-,21-,22+/m1/s1
InChIKeyMRRMBKLPBSMXIT-ZLUZWTFRSA-N
MW421.55 g/mol
LogP4.44
Rot. Bonds5

About N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide

N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide (PubChem CID 67526308) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide
PubChem CID67526308
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC NameN-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3cnc4ccccc4n3)s2)[C@H]1c1ccccc1
InChIInChI=1S/C22H19N3O2S2/c1-14-21(15-7-3-2-4-8-15)22(14)25-29(26,27)20-12-11-19(28-20)18-13-23-16-9-5-6-10-17(16)24-18/h2-14,21-22,25H,1H3/t14-,21-,22+/m1/s1
InChIKeyMRRMBKLPBSMXIT-ZLUZWTFRSA-N
XLogP4.44
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide?
The IUPAC name of N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide (CID 67526308) is N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide.
What is the SMILES notation for N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide?
The canonical SMILES for N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide is C[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3cnc4ccccc4n3)s2)[C@H]1c1ccccc1.
What is the InChIKey of N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide?
The InChIKey is MRRMBKLPBSMXIT-ZLUZWTFRSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-14-21(15-7-3-2-4-8-15)22(14)25-29(26,27)20-12-11-19(28-20)18-13-23-16-9-5-6-10-17(16)24-18/h2-14,21-22,25H,1H3/t14-,21-,22+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide?
N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide has a molecular weight of 421.55 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide is sourced from PubChem (CID 67526308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).