N-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide

C27H42N4O4S — CID 46255153

IUPACN-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1cc(C(=O)NCCN(CC(C)C)CC(C)C)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21
InChIInChI=1S/C27H42N4O4S/c1-8-14-30-19-24(27(33)28-13-15-29(17-20(4)5)18-21(6)7)26(32)23-16-22(11-12-25(23)30)36(34,35)31(9-2)10-3/h8,11-12,16,19-21H,1,9-10,13-15,17-18H2,2-7H3,(H,28,33)
InChIKeyVHTAEKMGUOIYMN-UHFFFAOYSA-N
MW518.72 g/mol
LogP3.56
Rot. Bonds14

About N-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide

N-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide (PubChem CID 46255153) has the molecular formula C27H42N4O4S and a molecular weight of 518.72 g/mol. Its IUPAC name is N-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
PubChem CID46255153
Molecular FormulaC27H42N4O4S
Molecular Weight518.72 g/mol
Exact Mass518.29
IUPAC NameN-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1cc(C(=O)NCCN(CC(C)C)CC(C)C)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21
InChIInChI=1S/C27H42N4O4S/c1-8-14-30-19-24(27(33)28-13-15-29(17-20(4)5)18-21(6)7)26(32)23-16-22(11-12-25(23)30)36(34,35)31(9-2)10-3/h8,11-12,16,19-21H,1,9-10,13-15,17-18H2,2-7H3,(H,28,33)
InChIKeyVHTAEKMGUOIYMN-UHFFFAOYSA-N
XLogP3.56
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.72
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 20859403
N-[2-(diethylamino)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 5308234
N-butyl-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 20859084
6-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-1-methyl-4-oxoquinoline-3-carboxamide
CID 5307488
2-chloro-5-(diethylsulfamoyl)-N-(3-methylbutyl)benzamide
CID 2677242
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 46255088
N-cyclopentyl-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 20859070
6-(azepan-1-ylsulfonyl)-N-(3-cyclohexylsulfanylpropyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 20859453
1-ethyl-N-[2-(N-ethylanilino)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859261
N-cycloheptyl-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 20859069
N-benzyl-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859222
ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate
CID 46255165

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
The IUPAC name of N-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide (CID 46255153) is N-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide.
What is the SMILES notation for N-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
The canonical SMILES for N-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide is C=CCn1cc(C(=O)NCCN(CC(C)C)CC(C)C)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21.
What is the InChIKey of N-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
The InChIKey is VHTAEKMGUOIYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O4S/c1-8-14-30-19-24(27(33)28-13-15-29(17-20(4)5)18-21(6)7)26(32)23-16-22(11-12-25(23)30)36(34,35)31(9-2)10-3/h8,11-12,16,19-21H,1,9-10,13-15,17-18H2,2-7H3,(H,28,33).
What are the key properties of N-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
N-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide has a molecular weight of 518.72 g/mol, XLogP of 3.56, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide is sourced from PubChem (CID 46255153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).