N-[(2S)-5-[(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)sulfonyl]-5-azaspiro[2.4]heptan-2-yl]ethenesulfonamide

C18H25N3O4S2 — CID 148751900

IUPACN-[(2S)-5-[(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)sulfonyl]-5-azaspiro[2.4]heptan-2-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)N[C@H]1CC12CCN(S(=O)(=O)c1ccc(C)c3c1CCCN3)C2
InChIInChI=1S/C18H25N3O4S2/c1-3-26(22,23)20-16-11-18(16)8-10-21(12-18)27(24,25)15-7-6-13(2)17-14(15)5-4-9-19-17/h3,6-7,16,19-20H,1,4-5,8-12H2,2H3/t16-,18?/m0/s1
InChIKeyOEVVBNQBOLYBCO-ATNAJCNCSA-N
MW411.55 g/mol
LogP1.57
Rot. Bonds5

About N-[(2S)-5-[(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)sulfonyl]-5-azaspiro[2.4]heptan-2-yl]ethenesulfonamide

N-[(2S)-5-[(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)sulfonyl]-5-azaspiro[2.4]heptan-2-yl]ethenesulfonamide (PubChem CID 148751900) has the molecular formula C18H25N3O4S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[(2S)-5-[(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)sulfonyl]-5-azaspiro[2.4]heptan-2-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-5-[(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)sulfonyl]-5-azaspiro[2.4]heptan-2-yl]ethenesulfonamide
PubChem CID148751900
Molecular FormulaC18H25N3O4S2
Molecular Weight411.55 g/mol
Exact Mass411.13
IUPAC NameN-[(2S)-5-[(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)sulfonyl]-5-azaspiro[2.4]heptan-2-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)N[C@H]1CC12CCN(S(=O)(=O)c1ccc(C)c3c1CCCN3)C2
InChIInChI=1S/C18H25N3O4S2/c1-3-26(22,23)20-16-11-18(16)8-10-21(12-18)27(24,25)15-7-6-13(2)17-14(15)5-4-9-19-17/h3,6-7,16,19-20H,1,4-5,8-12H2,2H3/t16-,18?/m0/s1
InChIKeyOEVVBNQBOLYBCO-ATNAJCNCSA-N
XLogP1.57
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)sulfonyl]-5-azaspiro[2.4]heptan-2-yl]ethenesulfonamide?
The IUPAC name of N-[(2S)-5-[(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)sulfonyl]-5-azaspiro[2.4]heptan-2-yl]ethenesulfonamide (CID 148751900) is N-[(2S)-5-[(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)sulfonyl]-5-azaspiro[2.4]heptan-2-yl]ethenesulfonamide.
What is the SMILES notation for N-[(2S)-5-[(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)sulfonyl]-5-azaspiro[2.4]heptan-2-yl]ethenesulfonamide?
The canonical SMILES for N-[(2S)-5-[(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)sulfonyl]-5-azaspiro[2.4]heptan-2-yl]ethenesulfonamide is C=CS(=O)(=O)N[C@H]1CC12CCN(S(=O)(=O)c1ccc(C)c3c1CCCN3)C2.
What is the InChIKey of N-[(2S)-5-[(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)sulfonyl]-5-azaspiro[2.4]heptan-2-yl]ethenesulfonamide?
The InChIKey is OEVVBNQBOLYBCO-ATNAJCNCSA-N. The full InChI is InChI=1S/C18H25N3O4S2/c1-3-26(22,23)20-16-11-18(16)8-10-21(12-18)27(24,25)15-7-6-13(2)17-14(15)5-4-9-19-17/h3,6-7,16,19-20H,1,4-5,8-12H2,2H3/t16-,18?/m0/s1.
What are the key properties of N-[(2S)-5-[(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)sulfonyl]-5-azaspiro[2.4]heptan-2-yl]ethenesulfonamide?
N-[(2S)-5-[(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)sulfonyl]-5-azaspiro[2.4]heptan-2-yl]ethenesulfonamide has a molecular weight of 411.55 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)sulfonyl]-5-azaspiro[2.4]heptan-2-yl]ethenesulfonamide is sourced from PubChem (CID 148751900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).