N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide

C27H29N5O3S — CID 145495783

IUPACN-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide
SMILESCCCCOC(O)CNC(=O)c1ccc(Nc2nc3ccccc3nc2NSc2ccccc2)cc1
InChIInChI=1S/C27H29N5O3S/c1-2-3-17-35-24(33)18-28-27(34)19-13-15-20(16-14-19)29-25-26(32-36-21-9-5-4-6-10-21)31-23-12-8-7-11-22(23)30-25/h4-16,24,33H,2-3,17-18H2,1H3,(H,28,34)(H,29,30)(H,31,32)
InChIKeyJEUYIZWSNXHLSB-UHFFFAOYSA-N
MW503.63 g/mol
LogP5.36
Rot. Bonds12

About N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide

N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide (PubChem CID 145495783) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide
PubChem CID145495783
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC NameN-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide
SMILESCCCCOC(O)CNC(=O)c1ccc(Nc2nc3ccccc3nc2NSc2ccccc2)cc1
InChIInChI=1S/C27H29N5O3S/c1-2-3-17-35-24(33)18-28-27(34)19-13-15-20(16-14-19)29-25-26(32-36-21-9-5-4-6-10-21)31-23-12-8-7-11-22(23)30-25/h4-16,24,33H,2-3,17-18H2,1H3,(H,28,34)(H,29,30)(H,31,32)
InChIKeyJEUYIZWSNXHLSB-UHFFFAOYSA-N
XLogP5.36
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid
CID 123481275
2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine
CID 143442867
ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate
CID 91124666
butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate
CID 22693003
4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol
CID 143442942
3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol
CID 143443019
4-butoxy-N-[(2R)-2-(dimethylamino)-2-phenylethyl]benzamide
CID 2433841
4-butoxy-N-[(2S)-2-phenylpropyl]benzamide
CID 2265354
[(1R)-2-[(4-butoxybenzoyl)amino]-1-phenylethyl]-dimethylazanium
CID 2433840
N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 133239632
4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid
CID 59113312
4-butoxy-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide
CID 27887851

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide?
The IUPAC name of N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide (CID 145495783) is N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide?
The canonical SMILES for N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide is CCCCOC(O)CNC(=O)c1ccc(Nc2nc3ccccc3nc2NSc2ccccc2)cc1.
What is the InChIKey of N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide?
The InChIKey is JEUYIZWSNXHLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-2-3-17-35-24(33)18-28-27(34)19-13-15-20(16-14-19)29-25-26(32-36-21-9-5-4-6-10-21)31-23-12-8-7-11-22(23)30-25/h4-16,24,33H,2-3,17-18H2,1H3,(H,28,34)(H,29,30)(H,31,32).
What are the key properties of N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide?
N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide has a molecular weight of 503.63 g/mol, XLogP of 5.36, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide is sourced from PubChem (CID 145495783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).