N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

C25H29N7O3S — CID 59352972

IUPACN-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CC2CCNCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C25H29N7O3S/c1-32-15-23(27-16-32)36(33,34)31-25-24(28-20-5-3-4-6-21(20)29-25)30-22-14-19(35-2)8-7-18(22)13-17-9-11-26-12-10-17/h3-8,14-17,26H,9-13H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyHSFAEQNOERBXCY-UHFFFAOYSA-N
MW507.62 g/mol
LogP3.46
Rot. Bonds8

About N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 59352972) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID59352972
Molecular FormulaC25H29N7O3S
Molecular Weight507.62 g/mol
Exact Mass507.21
IUPAC NameN-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CC2CCNCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C25H29N7O3S/c1-32-15-23(27-16-32)36(33,34)31-25-24(28-20-5-3-4-6-21(20)29-25)30-22-14-19(35-2)8-7-18(22)13-17-9-11-26-12-10-17/h3-8,14-17,26H,9-13H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyHSFAEQNOERBXCY-UHFFFAOYSA-N
XLogP3.46
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 59352972) is N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(CC2CCNCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is HSFAEQNOERBXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-32-15-23(27-16-32)36(33,34)31-25-24(28-20-5-3-4-6-21(20)29-25)30-22-14-19(35-2)8-7-18(22)13-17-9-11-26-12-10-17/h3-8,14-17,26H,9-13H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 507.62 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 59352972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).