3-[3-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]phenyl]-2-methylquinolin-4-amine

C28H30N4O3S — CID 91032123

IUPAC3-[3-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]phenyl]-2-methylquinolin-4-amine
SMILESCc1nc2ccccc2c(N)c1-c1cccc(OCCN2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C28H30N4O3S/c1-21-27(28(29)25-12-5-6-13-26(25)30-21)22-8-7-9-23(20-22)35-19-18-31-14-16-32(17-15-31)36(33,34)24-10-3-2-4-11-24/h2-13,20H,14-19H2,1H3,(H2,29,30)
InChIKeyPVWSFDDFNGRYFO-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.18
Rot. Bonds7

About 3-[3-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]phenyl]-2-methylquinolin-4-amine

3-[3-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]phenyl]-2-methylquinolin-4-amine (PubChem CID 91032123) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 3-[3-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]phenyl]-2-methylquinolin-4-amine.

Molecular Properties

Compound Name3-[3-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]phenyl]-2-methylquinolin-4-amine
PubChem CID91032123
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC Name3-[3-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]phenyl]-2-methylquinolin-4-amine
SMILESCc1nc2ccccc2c(N)c1-c1cccc(OCCN2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C28H30N4O3S/c1-21-27(28(29)25-12-5-6-13-26(25)30-21)22-8-7-9-23(20-22)35-19-18-31-14-16-32(17-15-31)36(33,34)24-10-3-2-4-11-24/h2-13,20H,14-19H2,1H3,(H2,29,30)
InChIKeyPVWSFDDFNGRYFO-UHFFFAOYSA-N
XLogP4.18
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]phenyl]-2-methylquinolin-4-amine?
The IUPAC name of 3-[3-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]phenyl]-2-methylquinolin-4-amine (CID 91032123) is 3-[3-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]phenyl]-2-methylquinolin-4-amine.
What is the SMILES notation for 3-[3-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]phenyl]-2-methylquinolin-4-amine?
The canonical SMILES for 3-[3-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]phenyl]-2-methylquinolin-4-amine is Cc1nc2ccccc2c(N)c1-c1cccc(OCCN2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[3-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]phenyl]-2-methylquinolin-4-amine?
The InChIKey is PVWSFDDFNGRYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-21-27(28(29)25-12-5-6-13-26(25)30-21)22-8-7-9-23(20-22)35-19-18-31-14-16-32(17-15-31)36(33,34)24-10-3-2-4-11-24/h2-13,20H,14-19H2,1H3,(H2,29,30).
What are the key properties of 3-[3-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]phenyl]-2-methylquinolin-4-amine?
3-[3-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]phenyl]-2-methylquinolin-4-amine has a molecular weight of 502.64 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy]phenyl]-2-methylquinolin-4-amine is sourced from PubChem (CID 91032123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).