3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline

C20H20ClN3O2S — CID 69300630

IUPAC3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline
SMILESC[C@H]1CN(c2cccc3cc(S(=O)(=O)c4ccc(Cl)cc4)cnc23)CCN1
InChIInChI=1S/C20H20ClN3O2S/c1-14-13-24(10-9-22-14)19-4-2-3-15-11-18(12-23-20(15)19)27(25,26)17-7-5-16(21)6-8-17/h2-8,11-12,14,22H,9-10,13H2,1H3/t14-/m0/s1
InChIKeyNDGZMMMUWYZQGF-AWEZNQCLSA-N
MW401.92 g/mol
LogP3.52
Rot. Bonds3

About 3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline

3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline (PubChem CID 69300630) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline
PubChem CID69300630
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline
SMILESC[C@H]1CN(c2cccc3cc(S(=O)(=O)c4ccc(Cl)cc4)cnc23)CCN1
InChIInChI=1S/C20H20ClN3O2S/c1-14-13-24(10-9-22-14)19-4-2-3-15-11-18(12-23-20(15)19)27(25,26)17-7-5-16(21)6-8-17/h2-8,11-12,14,22H,9-10,13H2,1H3/t14-/m0/s1
InChIKeyNDGZMMMUWYZQGF-AWEZNQCLSA-N
XLogP3.52
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline (CID 69300630) is 3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline is C[C@H]1CN(c2cccc3cc(S(=O)(=O)c4ccc(Cl)cc4)cnc23)CCN1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline?
The InChIKey is NDGZMMMUWYZQGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-14-13-24(10-9-22-14)19-4-2-3-15-11-18(12-23-20(15)19)27(25,26)17-7-5-16(21)6-8-17/h2-8,11-12,14,22H,9-10,13H2,1H3/t14-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline?
3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline has a molecular weight of 401.92 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline is sourced from PubChem (CID 69300630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).