(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone

C30H35N3O3S — CID 30156942

IUPAC(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C30H35N3O3S/c1-24-14-16-28(17-15-24)37(35,36)33-18-8-13-27(23-33)30(34)32-21-19-31(20-22-32)29(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,14-17,27,29H,8,13,18-23H2,1H3/t27-/m0/s1
InChIKeyCHZOVRBDOJUEJY-MHZLTWQESA-N
MW517.70 g/mol
LogP4.33
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 30156942) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID30156942
Molecular FormulaC30H35N3O3S
Molecular Weight517.70 g/mol
Exact Mass517.24
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C30H35N3O3S/c1-24-14-16-28(17-15-24)37(35,36)33-18-8-13-27(23-33)30(34)32-21-19-31(20-22-32)29(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,14-17,27,29H,8,13,18-23H2,1H3/t27-/m0/s1
InChIKeyCHZOVRBDOJUEJY-MHZLTWQESA-N
XLogP4.33
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125062280
(3R)-3-(4-benzhydrylpiperazine-1-carbonyl)-N,N-dimethylpiperidine-1-sulfonamide
CID 99953989
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 51931000
[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 1090398
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 3156708
(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078436
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 43886524
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 43889761
6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 92853813
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
(3R)-N-[(R)-(3-methylphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125071827
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 92896427

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone (CID 30156942) is (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)cc1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is CHZOVRBDOJUEJY-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-24-14-16-28(17-15-24)37(35,36)33-18-8-13-27(23-33)30(34)32-21-19-31(20-22-32)29(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,14-17,27,29H,8,13,18-23H2,1H3/t27-/m0/s1.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 517.70 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 30156942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).