N-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide

C30H39N3O5S — CID 146226544

IUPACN-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
SMILESCC(=O)N1c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2N(C(=O)C2CCC3(CCCCCCC3)O2)C[C@@H]1C
InChIInChI=1S/C30H39N3O5S/c1-21-20-32(29(35)28-14-17-30(38-28)15-7-5-4-6-8-16-30)27-19-24(12-13-26(27)33(21)22(2)34)23-10-9-11-25(18-23)31-39(3,36)37/h9-13,18-19,21,28,31H,4-8,14-17,20H2,1-3H3/t21-,28?/m0/s1
InChIKeyKOAWGRVQJONOCU-QDLLFRBVSA-N
MW553.73 g/mol
LogP5.48
Rot. Bonds4

About N-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide

N-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide (PubChem CID 146226544) has the molecular formula C30H39N3O5S and a molecular weight of 553.73 g/mol. Its IUPAC name is N-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
PubChem CID146226544
Molecular FormulaC30H39N3O5S
Molecular Weight553.73 g/mol
Exact Mass553.26
IUPAC NameN-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
SMILESCC(=O)N1c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2N(C(=O)C2CCC3(CCCCCCC3)O2)C[C@@H]1C
InChIInChI=1S/C30H39N3O5S/c1-21-20-32(29(35)28-14-17-30(38-28)15-7-5-4-6-8-16-30)27-19-24(12-13-26(27)33(21)22(2)34)23-10-9-11-25(18-23)31-39(3,36)37/h9-13,18-19,21,28,31H,4-8,14-17,20H2,1-3H3/t21-,28?/m0/s1
InChIKeyKOAWGRVQJONOCU-QDLLFRBVSA-N
XLogP5.48
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide (CID 146226544) is N-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide is CC(=O)N1c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2N(C(=O)C2CCC3(CCCCCCC3)O2)C[C@@H]1C.
What is the InChIKey of N-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide?
The InChIKey is KOAWGRVQJONOCU-QDLLFRBVSA-N. The full InChI is InChI=1S/C30H39N3O5S/c1-21-20-32(29(35)28-14-17-30(38-28)15-7-5-4-6-8-16-30)27-19-24(12-13-26(27)33(21)22(2)34)23-10-9-11-25(18-23)31-39(3,36)37/h9-13,18-19,21,28,31H,4-8,14-17,20H2,1-3H3/t21-,28?/m0/s1.
What are the key properties of N-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide?
N-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide has a molecular weight of 553.73 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 146226544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).