(4-benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone

C24H31N3O3S — CID 1005542

IUPAC(4-benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C24H31N3O3S/c1-31(29,30)27-14-12-22(13-15-27)24(28)26-18-16-25(17-19-26)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,22-23H,12-19H2,1H3
InChIKeyKXSROBQZJVCMNP-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.59
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone

(4-benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 1005542) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID1005542
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name(4-benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C24H31N3O3S/c1-31(29,30)27-14-12-22(13-15-27)24(28)26-18-16-25(17-19-26)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,22-23H,12-19H2,1H3
InChIKeyKXSROBQZJVCMNP-UHFFFAOYSA-N
XLogP2.59
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Benzhydrylpiperazin-1-yl)ethanone
CID 885644
(4-Benzhydrylpiperazin-1-yl)(cyclohexyl)methanone
CID 994313
1-(4-Benzhydrylpiperazin-1-yl)-2,2-dimethylpropan-1-one
CID 718736
1-Benzhydryl-4-(cyclopropylcarbonyl)piperazine
CID 902950
N-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(1-phenylethyl)propanamide
CID 156782597
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 982232
(4-Benzylpiperidin-1-yl)[1-(methylsulfonyl)piperidin-4-yl]methanone
CID 1082618
1-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)piperidine-4-carboxamide
CID 3152697
2-Benzhydryl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
CID 3234963
3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonyl-4-piperidinyl)methanone
CID 3239824
2-{[1-(Propylsulfonyl)piperidin-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 3243177
4-Benzyl-1-{[1-(propylsulfonyl)piperidin-4-yl]carbonyl}piperidine
CID 3245774

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone (CID 1005542) is (4-benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone is CS(=O)(=O)N1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is KXSROBQZJVCMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-31(29,30)27-14-12-22(13-15-27)24(28)26-18-16-25(17-19-26)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,22-23H,12-19H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone?
(4-benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 441.60 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 1005542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).