(4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone

C23H29N3O3S — CID 1070097

IUPAC(4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H29N3O3S/c1-19-10-11-20(18-22(19)30(28,29)26-12-6-3-7-13-26)23(27)25-16-14-24(15-17-25)21-8-4-2-5-9-21/h2,4-5,8-11,18H,3,6-7,12-17H2,1H3
InChIKeyIOXXNJMBKABMCY-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.13
Rot. Bonds4

About (4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone

(4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 1070097) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is (4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID1070097
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name(4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H29N3O3S/c1-19-10-11-20(18-22(19)30(28,29)26-12-6-3-7-13-26)23(27)25-16-14-24(15-17-25)21-8-4-2-5-9-21/h2,4-5,8-11,18H,3,6-7,12-17H2,1H3
InChIKeyIOXXNJMBKABMCY-UHFFFAOYSA-N
XLogP3.13
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylic acid
CID 45426942
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2335095
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353985
(4-methylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2390804
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 45429250
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 119563638
(4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2336694
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 24533466
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2057274

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone (CID 1070097) is (4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone is Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is IOXXNJMBKABMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-19-10-11-20(18-22(19)30(28,29)26-12-6-3-7-13-26)23(27)25-16-14-24(15-17-25)21-8-4-2-5-9-21/h2,4-5,8-11,18H,3,6-7,12-17H2,1H3.
What are the key properties of (4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone?
(4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 427.57 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 1070097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).