1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid

C17H21ClN4O4S — CID 66777049

IUPAC1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1cc2cccc(Cl)c2nc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H21ClN4O4S/c1-11(19-17(23)24)13-10-12-4-3-5-14(18)15(12)20-16(13)21-6-8-22(9-7-21)27(2,25)26/h3-5,10-11,19H,6-9H2,1-2H3,(H,23,24)
InChIKeyDHMXUNHWLTXIGG-UHFFFAOYSA-N
MW412.90 g/mol
LogP2.30
Rot. Bonds4

About 1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid

1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid (PubChem CID 66777049) has the molecular formula C17H21ClN4O4S and a molecular weight of 412.90 g/mol. Its IUPAC name is 1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid
PubChem CID66777049
Molecular FormulaC17H21ClN4O4S
Molecular Weight412.90 g/mol
Exact Mass412.10
IUPAC Name1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1cc2cccc(Cl)c2nc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H21ClN4O4S/c1-11(19-17(23)24)13-10-12-4-3-5-14(18)15(12)20-16(13)21-6-8-22(9-7-21)27(2,25)26/h3-5,10-11,19H,6-9H2,1-2H3,(H,23,24)
InChIKeyDHMXUNHWLTXIGG-UHFFFAOYSA-N
XLogP2.30
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid?
The IUPAC name of 1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid (CID 66777049) is 1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid.
What is the SMILES notation for 1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid?
The canonical SMILES for 1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid is CC(NC(=O)O)c1cc2cccc(Cl)c2nc1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid?
The InChIKey is DHMXUNHWLTXIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4S/c1-11(19-17(23)24)13-10-12-4-3-5-14(18)15(12)20-16(13)21-6-8-22(9-7-21)27(2,25)26/h3-5,10-11,19H,6-9H2,1-2H3,(H,23,24).
What are the key properties of 1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid?
1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid has a molecular weight of 412.90 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid is sourced from PubChem (CID 66777049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).