trans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(5-methoxy-3-pyridinyl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide

C28H27N3O5S — CID 164571492

IUPACtrans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(5-methoxy-3-pyridinyl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide
SMILESCOc1cncc([C@@H]2C[C@]2(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)c2cc(C)ccc2OC)c1
InChIInChI=1S/C28H27N3O5S/c1-17-8-11-25(36-4)22(12-17)28(14-23(28)19-13-20(35-3)16-29-15-19)27(32)31-37(33,34)26-7-5-6-24-21(26)10-9-18(2)30-24/h5-13,15-16,23H,14H2,1-4H3,(H,31,32)/t23-,28-/m0/s1
InChIKeyIBMIGEIFHIMVRY-FIPFOOKPSA-N
MW517.61 g/mol
LogP4.19
Rot. Bonds7

About trans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(5-methoxy-3-pyridinyl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide

trans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(5-methoxy-3-pyridinyl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide (PubChem CID 164571492) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is trans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(5-methoxy-3-pyridinyl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(5-methoxy-3-pyridinyl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide
PubChem CID164571492
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Nametrans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(5-methoxy-3-pyridinyl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide
SMILESCOc1cncc([C@@H]2C[C@]2(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)c2cc(C)ccc2OC)c1
InChIInChI=1S/C28H27N3O5S/c1-17-8-11-25(36-4)22(12-17)28(14-23(28)19-13-20(35-3)16-29-15-19)27(32)31-37(33,34)26-7-5-6-24-21(26)10-9-18(2)30-24/h5-13,15-16,23H,14H2,1-4H3,(H,31,32)/t23-,28-/m0/s1
InChIKeyIBMIGEIFHIMVRY-FIPFOOKPSA-N
XLogP4.19
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

trans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(2-methoxypyrimidin-5-yl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide
CID 164571398
trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide
CID 164571498
trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 164571477
1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone
CID 165001907
cis-(1S,2S)-2-(2,6-dimethoxy-3-pyridinyl)-1-hydroxy-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide
CID 167151892
1-[(2R,4S)-4-methoxy-2-(2-methoxy-5-methylphenyl)oxolan-2-yl]-2-(2-methylquinolin-5-yl)sulfonylethanone
CID 165072548
1-[(2R,4S)-4-methoxy-2-(2-methoxy-5-methylphenyl)-4-methyloxolan-2-yl]-2-(2-methylquinolin-5-yl)sulfonylethanone
CID 164977646
trans-methyl (1S,2R)-1-(2-methoxy-5-methylphenyl)-2-phenylcyclopropane-1-carboxylate
CID 162419234
(1R)-4-cyclobutyl-7-methoxy-N-(2-methylquinolin-5-yl)sulfonyl-2,3-dihydro-1H-indene-1-carboxamide
CID 135310308
methyl 1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)cyclopropane-1-carboxylate
CID 172843058
(2R)-2-(2-ethoxy-5-ethylphenyl)-N-(2-methylquinolin-5-yl)sulfonyloxolane-2-carboxamide
CID 164571549
3-(2-aminoquinolin-5-yl)sulfonyl-2-(2-methoxy-5-methylphenyl)-4-phenyloxolane-2-carboxamide
CID 172846454

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(5-methoxy-3-pyridinyl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(5-methoxy-3-pyridinyl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide (CID 164571492) is trans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(5-methoxy-3-pyridinyl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(5-methoxy-3-pyridinyl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(5-methoxy-3-pyridinyl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide is COc1cncc([C@@H]2C[C@]2(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)c2cc(C)ccc2OC)c1.
What is the InChIKey of trans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(5-methoxy-3-pyridinyl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is IBMIGEIFHIMVRY-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-17-8-11-25(36-4)22(12-17)28(14-23(28)19-13-20(35-3)16-29-15-19)27(32)31-37(33,34)26-7-5-6-24-21(26)10-9-18(2)30-24/h5-13,15-16,23H,14H2,1-4H3,(H,31,32)/t23-,28-/m0/s1.
What are the key properties of trans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(5-methoxy-3-pyridinyl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide?
trans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(5-methoxy-3-pyridinyl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(5-methoxy-3-pyridinyl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 164571492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).