N,N-bis[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide

C27H31Cl2N5O2S — CID 58807209

IUPACN,N-bis[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide
SMILESCc1cc(NCCCN(CCCNc2cc(C)nc3ccc(Cl)cc23)S(C)(=O)=O)c2cc(Cl)ccc2n1
InChIInChI=1S/C27H31Cl2N5O2S/c1-18-14-26(22-16-20(28)6-8-24(22)32-18)30-10-4-12-34(37(3,35)36)13-5-11-31-27-15-19(2)33-25-9-7-21(29)17-23(25)27/h6-9,14-17H,4-5,10-13H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyZJQNCYBGEQEQNJ-UHFFFAOYSA-N
MW560.55 g/mol
LogP6.27
Rot. Bonds11

About N,N-bis[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide

N,N-bis[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide (PubChem CID 58807209) has the molecular formula C27H31Cl2N5O2S and a molecular weight of 560.55 g/mol. Its IUPAC name is N,N-bis[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN,N-bis[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide
PubChem CID58807209
Molecular FormulaC27H31Cl2N5O2S
Molecular Weight560.55 g/mol
Exact Mass559.16
IUPAC NameN,N-bis[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide
SMILESCc1cc(NCCCN(CCCNc2cc(C)nc3ccc(Cl)cc23)S(C)(=O)=O)c2cc(Cl)ccc2n1
InChIInChI=1S/C27H31Cl2N5O2S/c1-18-14-26(22-16-20(28)6-8-24(22)32-18)30-10-4-12-34(37(3,35)36)13-5-11-31-27-15-19(2)33-25-9-7-21(29)17-23(25)27/h6-9,14-17H,4-5,10-13H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyZJQNCYBGEQEQNJ-UHFFFAOYSA-N
XLogP6.27
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide?
The IUPAC name of N,N-bis[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide (CID 58807209) is N,N-bis[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N,N-bis[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide?
The canonical SMILES for N,N-bis[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide is Cc1cc(NCCCN(CCCNc2cc(C)nc3ccc(Cl)cc23)S(C)(=O)=O)c2cc(Cl)ccc2n1.
What is the InChIKey of N,N-bis[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide?
The InChIKey is ZJQNCYBGEQEQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O2S/c1-18-14-26(22-16-20(28)6-8-24(22)32-18)30-10-4-12-34(37(3,35)36)13-5-11-31-27-15-19(2)33-25-9-7-21(29)17-23(25)27/h6-9,14-17H,4-5,10-13H2,1-3H3,(H,30,32)(H,31,33).
What are the key properties of N,N-bis[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide?
N,N-bis[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide has a molecular weight of 560.55 g/mol, XLogP of 6.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 58807209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).