N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide

C26H28ClN5O3S — CID 44544675

IUPACN-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide
SMILESCCN(CCNc1ccnc2cc(Cl)ccc12)CCNS(=O)(=O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C26H28ClN5O3S/c1-2-32(16-14-29-24-12-13-28-25-18-20(27)8-10-23(24)25)17-15-31-36(33,34)22-9-11-26(30-19-22)35-21-6-4-3-5-7-21/h3-13,18-19,31H,2,14-17H2,1H3,(H,28,29)
InChIKeyBOTRSCKTZKZHFS-UHFFFAOYSA-N
MW526.06 g/mol
LogP4.79
Rot. Bonds12

About N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide

N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide (PubChem CID 44544675) has the molecular formula C26H28ClN5O3S and a molecular weight of 526.06 g/mol. Its IUPAC name is N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide
PubChem CID44544675
Molecular FormulaC26H28ClN5O3S
Molecular Weight526.06 g/mol
Exact Mass525.16
IUPAC NameN-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide
SMILESCCN(CCNc1ccnc2cc(Cl)ccc12)CCNS(=O)(=O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C26H28ClN5O3S/c1-2-32(16-14-29-24-12-13-28-25-18-20(27)8-10-23(24)25)17-15-31-36(33,34)22-9-11-26(30-19-22)35-21-6-4-3-5-7-21/h3-13,18-19,31H,2,14-17H2,1H3,(H,28,29)
InChIKeyBOTRSCKTZKZHFS-UHFFFAOYSA-N
XLogP4.79
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide?
The IUPAC name of N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide (CID 44544675) is N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide?
The canonical SMILES for N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide is CCN(CCNc1ccnc2cc(Cl)ccc12)CCNS(=O)(=O)c1ccc(Oc2ccccc2)nc1.
What is the InChIKey of N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide?
The InChIKey is BOTRSCKTZKZHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3S/c1-2-32(16-14-29-24-12-13-28-25-18-20(27)8-10-23(24)25)17-15-31-36(33,34)22-9-11-26(30-19-22)35-21-6-4-3-5-7-21/h3-13,18-19,31H,2,14-17H2,1H3,(H,28,29).
What are the key properties of N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide?
N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide has a molecular weight of 526.06 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide is sourced from PubChem (CID 44544675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).