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

C31H30Cl3N5O2S — CID 58807277

IUPAC4-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)c2ccc(Cl)cc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C31H30Cl3N5O2S/c1-20-16-30(26-18-23(33)6-10-28(26)37-20)35-12-3-14-39(42(40,41)25-8-4-22(32)5-9-25)15-13-36-31-17-21(2)38-29-11-7-24(34)19-27(29)31/h4-11,16-19H,3,12-15H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyPUWWKHBWVGGUKO-UHFFFAOYSA-N
MW643.04 g/mol
LogP7.97
Rot. Bonds11

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

4-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide (PubChem CID 58807277) has the molecular formula C31H30Cl3N5O2S and a molecular weight of 643.04 g/mol. Its IUPAC name is 4-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 Name4-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide
PubChem CID58807277
Molecular FormulaC31H30Cl3N5O2S
Molecular Weight643.04 g/mol
Exact Mass641.12
IUPAC Name4-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)c2ccc(Cl)cc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C31H30Cl3N5O2S/c1-20-16-30(26-18-23(33)6-10-28(26)37-20)35-12-3-14-39(42(40,41)25-8-4-22(32)5-9-25)15-13-36-31-17-21(2)38-29-11-7-24(34)19-27(29)31/h4-11,16-19H,3,12-15H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyPUWWKHBWVGGUKO-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-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 4-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide (CID 58807277) is 4-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 4-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 4-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)c2ccc(Cl)cc2)c2cc(Cl)ccc2n1.
What is the InChIKey of 4-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 PUWWKHBWVGGUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl3N5O2S/c1-20-16-30(26-18-23(33)6-10-28(26)37-20)35-12-3-14-39(42(40,41)25-8-4-22(32)5-9-25)15-13-36-31-17-21(2)38-29-11-7-24(34)19-27(29)31/h4-11,16-19H,3,12-15H2,1-2H3,(H,35,37)(H,36,38).
What are the key properties of 4-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide?
4-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 4-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 58807277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).