[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

C28H27ClN4O3S — CID 59635210

IUPAC[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCN(Cc3cncc(Cl)c3)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H27ClN4O3S/c1-20-14-23(28(34)33-12-10-32(11-13-33)18-21-15-25(29)17-30-16-21)7-8-24(20)19-37(35,36)26-6-2-4-22-5-3-9-31-27(22)26/h2-9,14-17H,10-13,18-19H2,1H3
InChIKeyKSAPCOPGCXYOFO-UHFFFAOYSA-N
MW535.07 g/mol
LogP4.52
Rot. Bonds6

About [4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 59635210) has the molecular formula C28H27ClN4O3S and a molecular weight of 535.07 g/mol. Its IUPAC name is [4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID59635210
Molecular FormulaC28H27ClN4O3S
Molecular Weight535.07 g/mol
Exact Mass534.15
IUPAC Name[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCN(Cc3cncc(Cl)c3)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H27ClN4O3S/c1-20-14-23(28(34)33-12-10-32(11-13-33)18-21-15-25(29)17-30-16-21)7-8-24(20)19-37(35,36)26-6-2-4-22-5-3-9-31-27(22)26/h2-9,14-17H,10-13,18-19H2,1H3
InChIKeyKSAPCOPGCXYOFO-UHFFFAOYSA-N
XLogP4.52
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.07
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 59635210) is [4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is Cc1cc(C(=O)N2CCN(Cc3cncc(Cl)c3)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is KSAPCOPGCXYOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3S/c1-20-14-23(28(34)33-12-10-32(11-13-33)18-21-15-25(29)17-30-16-21)7-8-24(20)19-37(35,36)26-6-2-4-22-5-3-9-31-27(22)26/h2-9,14-17H,10-13,18-19H2,1H3.
What are the key properties of [4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 535.07 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 59635210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).