N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide

C32H32N6O7S — CID 99672178

IUPACN-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide
SMILESCCCCC(CC)Cn1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIInChI=1S/C32H32N6O7S/c1-4-6-9-21(5-2)19-36-30-28(33-26-10-7-8-11-27(26)34-30)29(46(44,45)25-14-12-20(3)13-15-25)31(36)35-32(39)22-16-23(37(40)41)18-24(17-22)38(42)43/h7-8,10-18,21H,4-6,9,19H2,1-3H3,(H,35,39)
InChIKeyXNURPPMMQTZCLV-UHFFFAOYSA-N
MW644.71 g/mol
LogP7.01
Rot. Bonds12

About N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide

N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide (PubChem CID 99672178) has the molecular formula C32H32N6O7S and a molecular weight of 644.71 g/mol. Its IUPAC name is N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide
PubChem CID99672178
Molecular FormulaC32H32N6O7S
Molecular Weight644.71 g/mol
Exact Mass644.21
IUPAC NameN-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide
SMILESCCCCC(CC)Cn1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIInChI=1S/C32H32N6O7S/c1-4-6-9-21(5-2)19-36-30-28(33-26-10-7-8-11-27(26)34-30)29(46(44,45)25-14-12-20(3)13-15-25)31(36)35-32(39)22-16-23(37(40)41)18-24(17-22)38(42)43/h7-8,10-18,21H,4-6,9,19H2,1-3H3,(H,35,39)
InChIKeyXNURPPMMQTZCLV-UHFFFAOYSA-N
XLogP7.01
TPSA180.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.71
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide (CID 99672178) is N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide is CCCCC(CC)Cn1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21.
What is the InChIKey of N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide?
The InChIKey is XNURPPMMQTZCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O7S/c1-4-6-9-21(5-2)19-36-30-28(33-26-10-7-8-11-27(26)34-30)29(46(44,45)25-14-12-20(3)13-15-25)31(36)35-32(39)22-16-23(37(40)41)18-24(17-22)38(42)43/h7-8,10-18,21H,4-6,9,19H2,1-3H3,(H,35,39).
What are the key properties of N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide?
N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide has a molecular weight of 644.71 g/mol, XLogP of 7.01, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 99672178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).