N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

C26H30N6O3S — CID 24993754

IUPACN-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CC2CCCCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C26H30N6O3S/c1-32-16-24(27-17-32)36(33,34)31-26-25(28-21-10-6-7-11-22(21)29-26)30-23-15-20(35-2)13-12-19(23)14-18-8-4-3-5-9-18/h6-7,10-13,15-18H,3-5,8-9,14H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyYJVQQJABCWQQDQ-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.04
Rot. Bonds8

About N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 24993754) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID24993754
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC NameN-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CC2CCCCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C26H30N6O3S/c1-32-16-24(27-17-32)36(33,34)31-26-25(28-21-10-6-7-11-22(21)29-26)30-23-15-20(35-2)13-12-19(23)14-18-8-4-3-5-9-18/h6-7,10-13,15-18H,3-5,8-9,14H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyYJVQQJABCWQQDQ-UHFFFAOYSA-N
XLogP5.04
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 24993754) is N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(CC2CCCCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is YJVQQJABCWQQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-32-16-24(27-17-32)36(33,34)31-26-25(28-21-10-6-7-11-22(21)29-26)30-23-15-20(35-2)13-12-19(23)14-18-8-4-3-5-9-18/h6-7,10-13,15-18H,3-5,8-9,14H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 506.63 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 24993754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).