N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide

C28H30N6O4S — CID 143442925

IUPACN-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)c2cccc(NC(=O)C3CCCCN3)c2)cc(OC)c1
InChIInChI=1S/C28H30N6O4S/c1-37-20-14-19(15-21(17-20)38-2)30-26-27(33-24-11-4-3-10-23(24)32-26)34-39(36)22-9-7-8-18(16-22)31-28(35)25-12-5-6-13-29-25/h3-4,7-11,14-17,25,29H,5-6,12-13H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)
InChIKeyCBYGVDLKDMKWMQ-UHFFFAOYSA-N
MW546.65 g/mol
LogP4.61
Rot. Bonds9

About N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide

N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide (PubChem CID 143442925) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide
PubChem CID143442925
Molecular FormulaC28H30N6O4S
Molecular Weight546.65 g/mol
Exact Mass546.20
IUPAC NameN-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)c2cccc(NC(=O)C3CCCCN3)c2)cc(OC)c1
InChIInChI=1S/C28H30N6O4S/c1-37-20-14-19(15-21(17-20)38-2)30-26-27(33-24-11-4-3-10-23(24)32-26)34-39(36)22-9-7-8-18(16-22)31-28(35)25-12-5-6-13-29-25/h3-4,7-11,14-17,25,29H,5-6,12-13H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)
InChIKeyCBYGVDLKDMKWMQ-UHFFFAOYSA-N
XLogP4.61
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 57448471
(2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 66617453
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 66617454
N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide
CID 145495659
(2R)-N-(3-methoxyphenyl)azepane-2-carboxamide
CID 124509646
N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide
CID 145495662
(2R)-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 57448475
methyl N-[3-[[(2S)-piperidine-2-carbonyl]amino]phenyl]carbamate
CID 103809256
N-(4-methoxyphenyl)piperidine-2-carboxamide;hydrochloride
CID 56832268
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde
CID 143442827
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide
CID 143442710
1-(cyclopropanecarbonyl)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]azetidine-3-carboxamide
CID 57448509

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide?
The IUPAC name of N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide (CID 143442925) is N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide.
What is the SMILES notation for N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide?
The canonical SMILES for N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)c2cccc(NC(=O)C3CCCCN3)c2)cc(OC)c1.
What is the InChIKey of N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide?
The InChIKey is CBYGVDLKDMKWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-37-20-14-19(15-21(17-20)38-2)30-26-27(33-24-11-4-3-10-23(24)32-26)34-39(36)22-9-7-8-18(16-22)31-28(35)25-12-5-6-13-29-25/h3-4,7-11,14-17,25,29H,5-6,12-13H2,1-2H3,(H,30,32)(H,31,35)(H,33,34).
What are the key properties of N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide?
N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide has a molecular weight of 546.65 g/mol, XLogP of 4.61, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide is sourced from PubChem (CID 143442925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).