[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C23H28N2O5S — CID 69291158

IUPAC[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC3CC3)CC2)cc1
InChIInChI=1S/C23H28N2O5S/c1-29-19-7-5-18(6-8-19)24-11-13-25(14-12-24)23(26)21-15-20(31(2,27)28)9-10-22(21)30-16-17-3-4-17/h5-10,15,17H,3-4,11-14,16H2,1-2H3
InChIKeyFZADMWKBPVKFRT-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.85
Rot. Bonds7

About [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 69291158) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID69291158
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC3CC3)CC2)cc1
InChIInChI=1S/C23H28N2O5S/c1-29-19-7-5-18(6-8-19)24-11-13-25(14-12-24)23(26)21-15-20(31(2,27)28)9-10-22(21)30-16-17-3-4-17/h5-10,15,17H,3-4,11-14,16H2,1-2H3
InChIKeyFZADMWKBPVKFRT-UHFFFAOYSA-N
XLogP2.85
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 69291063
4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-2,3-difluorobenzonitrile
CID 69291151
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69291186
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
(2-cyclopentyloxy-5-methylsulfonylphenyl)-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone
CID 69289190
[4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone
CID 11599452
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918278
4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile
CID 69290137
[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 91296311
(2,5-dimethoxyphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16848869
(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 46387596
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 69291158) is [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC3CC3)CC2)cc1.
What is the InChIKey of [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is FZADMWKBPVKFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-29-19-7-5-18(6-8-19)24-11-13-25(14-12-24)23(26)21-15-20(31(2,27)28)9-10-22(21)30-16-17-3-4-17/h5-10,15,17H,3-4,11-14,16H2,1-2H3.
What are the key properties of [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 444.55 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 69291158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).