2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide

C31H30Cl3N5O2S — CID 58807260

IUPAC2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide
SMILESCc1cc(NCCCN(CCNc2cc(C)nc3ccc(Cl)cc23)S(=O)(=O)c2ccccc2Cl)c2cc(Cl)ccc2n1
InChIInChI=1S/C31H30Cl3N5O2S/c1-20-16-29(24-18-22(32)8-10-27(24)37-20)35-12-5-14-39(42(40,41)31-7-4-3-6-26(31)34)15-13-36-30-17-21(2)38-28-11-9-23(33)19-25(28)30/h3-4,6-11,16-19H,5,12-15H2,1-2H3,(H,35,37)(H,36,38)
InChIKeySJMVSCOPPWDVKJ-UHFFFAOYSA-N
MW643.04 g/mol
LogP7.97
Rot. Bonds11

About 2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide

2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide (PubChem CID 58807260) has the molecular formula C31H30Cl3N5O2S and a molecular weight of 643.04 g/mol. Its IUPAC name is 2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide
PubChem CID58807260
Molecular FormulaC31H30Cl3N5O2S
Molecular Weight643.04 g/mol
Exact Mass641.12
IUPAC Name2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide
SMILESCc1cc(NCCCN(CCNc2cc(C)nc3ccc(Cl)cc23)S(=O)(=O)c2ccccc2Cl)c2cc(Cl)ccc2n1
InChIInChI=1S/C31H30Cl3N5O2S/c1-20-16-29(24-18-22(32)8-10-27(24)37-20)35-12-5-14-39(42(40,41)31-7-4-3-6-26(31)34)15-13-36-30-17-21(2)38-28-11-9-23(33)19-25(28)30/h3-4,6-11,16-19H,5,12-15H2,1-2H3,(H,35,37)(H,36,38)
InChIKeySJMVSCOPPWDVKJ-UHFFFAOYSA-N
XLogP7.97
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.04
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide (CID 58807260) is 2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide is Cc1cc(NCCCN(CCNc2cc(C)nc3ccc(Cl)cc23)S(=O)(=O)c2ccccc2Cl)c2cc(Cl)ccc2n1.
What is the InChIKey of 2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide?
The InChIKey is SJMVSCOPPWDVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl3N5O2S/c1-20-16-29(24-18-22(32)8-10-27(24)37-20)35-12-5-14-39(42(40,41)31-7-4-3-6-26(31)34)15-13-36-30-17-21(2)38-28-11-9-23(33)19-25(28)30/h3-4,6-11,16-19H,5,12-15H2,1-2H3,(H,35,37)(H,36,38).
What are the key properties of 2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide?
2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide has a molecular weight of 643.04 g/mol, XLogP of 7.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide is sourced from PubChem (CID 58807260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).