[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone

C20H24N2O3S — CID 119576498

IUPAC[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCNC(C)C3)cc2)cc1
InChIInChI=1S/C20H24N2O3S/c1-15-3-9-19(10-4-15)26(24,25)14-17-5-7-18(8-6-17)20(23)22-12-11-21-16(2)13-22/h3-10,16,21H,11-14H2,1-2H3
InChIKeyIDQGRTZQMFPEDH-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.40
Rot. Bonds4

About [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone

[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone (PubChem CID 119576498) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone
PubChem CID119576498
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCNC(C)C3)cc2)cc1
InChIInChI=1S/C20H24N2O3S/c1-15-3-9-19(10-4-15)26(24,25)14-17-5-7-18(8-6-17)20(23)22-12-11-21-16(2)13-22/h3-10,16,21H,11-14H2,1-2H3
InChIKeyIDQGRTZQMFPEDH-UHFFFAOYSA-N
XLogP2.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone (CID 119576498) is [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone is Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCNC(C)C3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone?
The InChIKey is IDQGRTZQMFPEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-15-3-9-19(10-4-15)26(24,25)14-17-5-7-18(8-6-17)20(23)22-12-11-21-16(2)13-22/h3-10,16,21H,11-14H2,1-2H3.
What are the key properties of [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone?
[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone has a molecular weight of 372.49 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119576498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).