N-[2-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-9H-xanthene-9-carboxamide

C21H25N3O6S2 — CID 16827105

IUPACN-[2-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-9H-xanthene-9-carboxamide
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)CCNC(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C21H25N3O6S2/c1-31(26,27)23-11-13-24(14-12-23)32(28,29)15-10-22-21(25)20-16-6-2-4-8-18(16)30-19-9-5-3-7-17(19)20/h2-9,20H,10-15H2,1H3,(H,22,25)
InChIKeyVCJYAXZEWRWOFY-UHFFFAOYSA-N
MW479.58 g/mol
LogP0.95
Rot. Bonds6

About N-[2-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-9H-xanthene-9-carboxamide

N-[2-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-9H-xanthene-9-carboxamide (PubChem CID 16827105) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[2-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-9H-xanthene-9-carboxamide
PubChem CID16827105
Molecular FormulaC21H25N3O6S2
Molecular Weight479.58 g/mol
Exact Mass479.12
IUPAC NameN-[2-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-9H-xanthene-9-carboxamide
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)CCNC(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C21H25N3O6S2/c1-31(26,27)23-11-13-24(14-12-23)32(28,29)15-10-22-21(25)20-16-6-2-4-8-18(16)30-19-9-5-3-7-17(19)20/h2-9,20H,10-15H2,1H3,(H,22,25)
InChIKeyVCJYAXZEWRWOFY-UHFFFAOYSA-N
XLogP0.95
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[2-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-9H-xanthene-9-carboxamide (CID 16827105) is N-[2-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[2-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[2-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-9H-xanthene-9-carboxamide is CS(=O)(=O)N1CCN(S(=O)(=O)CCNC(=O)C2c3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of N-[2-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-9H-xanthene-9-carboxamide?
The InChIKey is VCJYAXZEWRWOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-31(26,27)23-11-13-24(14-12-23)32(28,29)15-10-22-21(25)20-16-6-2-4-8-18(16)30-19-9-5-3-7-17(19)20/h2-9,20H,10-15H2,1H3,(H,22,25).
What are the key properties of N-[2-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-9H-xanthene-9-carboxamide?
N-[2-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-9H-xanthene-9-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonylpiperazin-1-yl)sulfonylethyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 16827105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).