[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone

C22H31N3O3S — CID 58356211

IUPAC[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C=C(C(=O)N2CCN(C)CC2)C3)C1
InChIInChI=1S/C22H31N3O3S/c1-16-10-17(2)15-25(14-16)29(27,28)21-5-4-18-11-20(12-19(18)13-21)22(26)24-8-6-23(3)7-9-24/h4-5,12-13,16-17H,6-11,14-15H2,1-3H3
InChIKeyPYONXGIPWLPUAM-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.07
Rot. Bonds3

About [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone

[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 58356211) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID58356211
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C=C(C(=O)N2CCN(C)CC2)C3)C1
InChIInChI=1S/C22H31N3O3S/c1-16-10-17(2)15-25(14-16)29(27,28)21-5-4-18-11-20(12-19(18)13-21)22(26)24-8-6-23(3)7-9-24/h4-5,12-13,16-17H,6-11,14-15H2,1-3H3
InChIKeyPYONXGIPWLPUAM-UHFFFAOYSA-N
XLogP2.07
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-indene-2-carboxamide
CID 58356212
[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 42919907
[2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30961290
6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 20879615
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799545
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 55749048
[2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 9441168
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(pyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 52510809
[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-sulfanylindol-2-yl]-piperidin-1-ylmethanone
CID 70792505

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 58356211) is [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone is CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C=C(C(=O)N2CCN(C)CC2)C3)C1.
What is the InChIKey of [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PYONXGIPWLPUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-16-10-17(2)15-25(14-16)29(27,28)21-5-4-18-11-20(12-19(18)13-21)22(26)24-8-6-23(3)7-9-24/h4-5,12-13,16-17H,6-11,14-15H2,1-3H3.
What are the key properties of [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone?
[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 417.58 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 58356211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).