N-[3-[2-[(4-hydroxycyclohexyl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide

C27H29N5O4S — CID 24993757

IUPACN-[3-[2-[(4-hydroxycyclohexyl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ccc(CC2CCC(O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C27H29N5O4S/c1-36-21-13-10-19(15-18-8-11-20(33)12-9-18)25(16-21)31-26-27(30-24-7-3-2-6-23(24)29-26)32-37(34,35)22-5-4-14-28-17-22/h2-7,10,13-14,16-18,20,33H,8-9,11-12,15H2,1H3,(H,29,31)(H,30,32)
InChIKeyYGANNBJQBWSQPB-UHFFFAOYSA-N
MW519.63 g/mol
LogP4.67
Rot. Bonds8

About N-[3-[2-[(4-hydroxycyclohexyl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide

N-[3-[2-[(4-hydroxycyclohexyl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide (PubChem CID 24993757) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-[3-[2-[(4-hydroxycyclohexyl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[(4-hydroxycyclohexyl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide
PubChem CID24993757
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC NameN-[3-[2-[(4-hydroxycyclohexyl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ccc(CC2CCC(O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C27H29N5O4S/c1-36-21-13-10-19(15-18-8-11-20(33)12-9-18)25(16-21)31-26-27(30-24-7-3-2-6-23(24)29-26)32-37(34,35)22-5-4-14-28-17-22/h2-7,10,13-14,16-18,20,33H,8-9,11-12,15H2,1H3,(H,29,31)(H,30,32)
InChIKeyYGANNBJQBWSQPB-UHFFFAOYSA-N
XLogP4.67
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4-hydroxycyclohexyl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of N-[3-[2-[(4-hydroxycyclohexyl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide (CID 24993757) is N-[3-[2-[(4-hydroxycyclohexyl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[2-[(4-hydroxycyclohexyl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-[2-[(4-hydroxycyclohexyl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide is COc1ccc(CC2CCC(O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1.
What is the InChIKey of N-[3-[2-[(4-hydroxycyclohexyl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The InChIKey is YGANNBJQBWSQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-36-21-13-10-19(15-18-8-11-20(33)12-9-18)25(16-21)31-26-27(30-24-7-3-2-6-23(24)29-26)32-37(34,35)22-5-4-14-28-17-22/h2-7,10,13-14,16-18,20,33H,8-9,11-12,15H2,1H3,(H,29,31)(H,30,32).
What are the key properties of N-[3-[2-[(4-hydroxycyclohexyl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
N-[3-[2-[(4-hydroxycyclohexyl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide has a molecular weight of 519.63 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(4-hydroxycyclohexyl)methyl]-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 24993757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).