N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide

C27H34ClN3OS — CID 4077347

IUPACN-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide
SMILESCC(C)CN(CCCNC(=O)c1cc(Sc2ccc(Cl)cc2)nc2ccccc12)CC(C)C
InChIInChI=1S/C27H34ClN3OS/c1-19(2)17-31(18-20(3)4)15-7-14-29-27(32)24-16-26(30-25-9-6-5-8-23(24)25)33-22-12-10-21(28)11-13-22/h5-6,8-13,16,19-20H,7,14-15,17-18H2,1-4H3,(H,29,32)
InChIKeyJYLVPPRANKSOLL-UHFFFAOYSA-N
MW484.11 g/mol
LogP6.77
Rot. Bonds11

About N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide

N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide (PubChem CID 4077347) has the molecular formula C27H34ClN3OS and a molecular weight of 484.11 g/mol. Its IUPAC name is N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide
PubChem CID4077347
Molecular FormulaC27H34ClN3OS
Molecular Weight484.11 g/mol
Exact Mass483.21
IUPAC NameN-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide
SMILESCC(C)CN(CCCNC(=O)c1cc(Sc2ccc(Cl)cc2)nc2ccccc12)CC(C)C
InChIInChI=1S/C27H34ClN3OS/c1-19(2)17-31(18-20(3)4)15-7-14-29-27(32)24-16-26(30-25-9-6-5-8-23(24)25)33-22-12-10-21(28)11-13-22/h5-6,8-13,16,19-20H,7,14-15,17-18H2,1-4H3,(H,29,32)
InChIKeyJYLVPPRANKSOLL-UHFFFAOYSA-N
XLogP6.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.11
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 4182262
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 4182269
2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide
CID 4255716
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 4176110
N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4053177
N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123222
N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123544
N-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
CID 122175018
N-[2-(4-methylphenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 3491620
2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide
CID 4182268
N-[2-[bis(2-methylpropyl)amino]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 4302865
diethyl-[3-[[2-(4-fluorophenyl)sulfanylquinoline-4-carbonyl]amino]propyl]azanium
CID 5069378

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide?
The IUPAC name of N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide (CID 4077347) is N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide is CC(C)CN(CCCNC(=O)c1cc(Sc2ccc(Cl)cc2)nc2ccccc12)CC(C)C.
What is the InChIKey of N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide?
The InChIKey is JYLVPPRANKSOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3OS/c1-19(2)17-31(18-20(3)4)15-7-14-29-27(32)24-16-26(30-25-9-6-5-8-23(24)25)33-22-12-10-21(28)11-13-22/h5-6,8-13,16,19-20H,7,14-15,17-18H2,1-4H3,(H,29,32).
What are the key properties of N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide?
N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide has a molecular weight of 484.11 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 4077347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).