N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide

C27H29N5O3S — CID 24993452

IUPACN-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ccc(CC2CCCCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C27H29N5O3S/c1-35-21-14-13-20(16-19-8-3-2-4-9-19)25(17-21)31-26-27(30-24-12-6-5-11-23(24)29-26)32-36(33,34)22-10-7-15-28-18-22/h5-7,10-15,17-19H,2-4,8-9,16H2,1H3,(H,29,31)(H,30,32)
InChIKeySUBPIBZYYJSSHV-UHFFFAOYSA-N
MW503.63 g/mol
LogP5.70
Rot. Bonds8

About N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide

N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide (PubChem CID 24993452) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide
PubChem CID24993452
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC NameN-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ccc(CC2CCCCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C27H29N5O3S/c1-35-21-14-13-20(16-19-8-3-2-4-9-19)25(17-21)31-26-27(30-24-12-6-5-11-23(24)29-26)32-36(33,34)22-10-7-15-28-18-22/h5-7,10-15,17-19H,2-4,8-9,16H2,1H3,(H,29,31)(H,30,32)
InChIKeySUBPIBZYYJSSHV-UHFFFAOYSA-N
XLogP5.70
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide (CID 24993452) is N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide is COc1ccc(CC2CCCCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1.
What is the InChIKey of N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
The InChIKey is SUBPIBZYYJSSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-35-21-14-13-20(16-19-8-3-2-4-9-19)25(17-21)31-26-27(30-24-12-6-5-11-23(24)29-26)32-36(33,34)22-10-7-15-28-18-22/h5-7,10-15,17-19H,2-4,8-9,16H2,1H3,(H,29,31)(H,30,32).
What are the key properties of N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide?
N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide has a molecular weight of 503.63 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(cyclohexylmethyl)-5-methoxyanilino]quinoxalin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 24993452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).