N-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide

C22H27N3O4S — CID 142296584

IUPACN-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC2CCCO2)C(C)C(=O)N3C)cc1
InChIInChI=1S/C22H27N3O4S/c1-15-6-9-19(10-7-15)30(27,28)23-17-8-11-20-21(13-17)25(14-18-5-4-12-29-18)16(2)22(26)24(20)3/h6-11,13,16,18,23H,4-5,12,14H2,1-3H3
InChIKeyNJCKTHYQQQZAAB-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.15
Rot. Bonds5

About N-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide

N-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide (PubChem CID 142296584) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide
PubChem CID142296584
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC2CCCO2)C(C)C(=O)N3C)cc1
InChIInChI=1S/C22H27N3O4S/c1-15-6-9-19(10-7-15)30(27,28)23-17-8-11-20-21(13-17)25(14-18-5-4-12-29-18)16(2)22(26)24(20)3/h6-11,13,16,18,23H,4-5,12,14H2,1-3H3
InChIKeyNJCKTHYQQQZAAB-UHFFFAOYSA-N
XLogP3.15
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide (CID 142296584) is N-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC2CCCO2)C(C)C(=O)N3C)cc1.
What is the InChIKey of N-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide?
The InChIKey is NJCKTHYQQQZAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-15-6-9-19(10-7-15)30(27,28)23-17-8-11-20-21(13-17)25(14-18-5-4-12-29-18)16(2)22(26)24(20)3/h6-11,13,16,18,23H,4-5,12,14H2,1-3H3.
What are the key properties of N-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide?
N-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide has a molecular weight of 429.54 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dimethyl-2-oxo-4-(oxolan-2-ylmethyl)-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 142296584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).