[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone

C32H37N3O5S — CID 15407073

IUPAC[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C2CCN(C(=O)c3ccccc3)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C32H37N3O5S/c1-23-21-34(27-14-16-33(17-15-27)32(36)26-6-4-3-5-7-26)18-19-35(23)24(2)25-8-10-28(11-9-25)41(37,38)29-12-13-30-31(20-29)40-22-39-30/h3-13,20,23-24,27H,14-19,21-22H2,1-2H3/t23-,24+/m1/s1
InChIKeyVPKWAUQGXHGIAK-RPWUZVMVSA-N
MW575.73 g/mol
LogP4.62
Rot. Bonds6

About [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone

[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 15407073) has the molecular formula C32H37N3O5S and a molecular weight of 575.73 g/mol. Its IUPAC name is [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone
PubChem CID15407073
Molecular FormulaC32H37N3O5S
Molecular Weight575.73 g/mol
Exact Mass575.25
IUPAC Name[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C2CCN(C(=O)c3ccccc3)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C32H37N3O5S/c1-23-21-34(27-14-16-33(17-15-27)32(36)26-6-4-3-5-7-26)18-19-35(23)24(2)25-8-10-28(11-9-25)41(37,38)29-12-13-30-31(20-29)40-22-39-30/h3-13,20,23-24,27H,14-19,21-22H2,1-2H3/t23-,24+/m1/s1
InChIKeyVPKWAUQGXHGIAK-RPWUZVMVSA-N
XLogP4.62
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.73
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone with MolForge

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Related Compounds

[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(furan-2-yl)methanone
CID 54016824
[4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone
CID 54378884
(2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 59890847
tert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate
CID 69207998
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-benzoylpiperazin-1-ium-1-yl)propanamide
CID 9223168
1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 42881491
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzoylpiperidine-4-carboxamide
CID 110615621
2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone
CID 157020130
[4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 21336297
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599
1-[1-[4-(benzenesulfonyl)phenyl]ethyl]-4-cyclohexylpiperazine
CID 15392110
1-[3-methyl-4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 20769426

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone (CID 15407073) is [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone is C[C@@H]1CN(C2CCN(C(=O)c3ccccc3)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone?
The InChIKey is VPKWAUQGXHGIAK-RPWUZVMVSA-N. The full InChI is InChI=1S/C32H37N3O5S/c1-23-21-34(27-14-16-33(17-15-27)32(36)26-6-4-3-5-7-26)18-19-35(23)24(2)25-8-10-28(11-9-25)41(37,38)29-12-13-30-31(20-29)40-22-39-30/h3-13,20,23-24,27H,14-19,21-22H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone?
[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 575.73 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 15407073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).