N-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide

C27H28Cl2N4O4S — CID 11180676

IUPACN-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
SMILESNCCCc1ccc(CCNC(=O)CC2C(=O)Nc3ccccc3N2S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C27H28Cl2N4O4S/c28-21-12-11-20(16-22(21)29)38(36,37)33-24-6-2-1-5-23(24)32-27(35)25(33)17-26(34)31-15-13-19-9-7-18(8-10-19)4-3-14-30/h1-2,5-12,16,25H,3-4,13-15,17,30H2,(H,31,34)(H,32,35)
InChIKeyLKPOLRSCKQWFME-UHFFFAOYSA-N
MW575.52 g/mol
LogP4.15
Rot. Bonds10

About N-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide

N-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide (PubChem CID 11180676) has the molecular formula C27H28Cl2N4O4S and a molecular weight of 575.52 g/mol. Its IUPAC name is N-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
PubChem CID11180676
Molecular FormulaC27H28Cl2N4O4S
Molecular Weight575.52 g/mol
Exact Mass574.12
IUPAC NameN-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
SMILESNCCCc1ccc(CCNC(=O)CC2C(=O)Nc3ccccc3N2S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C27H28Cl2N4O4S/c28-21-12-11-20(16-22(21)29)38(36,37)33-24-6-2-1-5-23(24)32-27(35)25(33)17-26(34)31-15-13-19-9-7-18(8-10-19)4-3-14-30/h1-2,5-12,16,25H,3-4,13-15,17,30H2,(H,31,34)(H,32,35)
InChIKeyLKPOLRSCKQWFME-UHFFFAOYSA-N
XLogP4.15
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.52
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 11284009
2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide
CID 69038122
2-[3-oxo-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 22064900
N-benzyl-2-[1-(3-chlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 22064876
3-tert-butyl-N-[4-[2-[[2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]ethyl]phenyl]-1-methylpyrazole-5-carboxamide
CID 69037610
N-[[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]methyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide
CID 11753712
N-[2-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 22064926
2-[1-(4-chlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21235070
2-[5-(3,4-dichlorophenyl)sulfonyl-10-methoxy-6H-phenanthridin-6-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide
CID 23627521
2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-piperidin-2-ylethyl)acetamide
CID 69041609
N-benzyl-2-[(2R)-1-(2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 69038846
methyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate
CID 22065077

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?
The IUPAC name of N-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide (CID 11180676) is N-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide.
What is the SMILES notation for N-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?
The canonical SMILES for N-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide is NCCCc1ccc(CCNC(=O)CC2C(=O)Nc3ccccc3N2S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?
The InChIKey is LKPOLRSCKQWFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O4S/c28-21-12-11-20(16-22(21)29)38(36,37)33-24-6-2-1-5-23(24)32-27(35)25(33)17-26(34)31-15-13-19-9-7-18(8-10-19)4-3-14-30/h1-2,5-12,16,25H,3-4,13-15,17,30H2,(H,31,34)(H,32,35).
What are the key properties of N-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?
N-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide has a molecular weight of 575.52 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide is sourced from PubChem (CID 11180676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).