3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one

C26H35N3O6S2 — CID 100706699

IUPAC3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C26H35N3O6S2/c1-21-6-9-23(10-7-21)36(31,32)29-18-16-27(17-19-29)26(30)13-8-22-20-24(11-12-25(22)35-2)37(33,34)28-14-4-3-5-15-28/h6-7,9-12,20H,3-5,8,13-19H2,1-2H3
InChIKeyQDIUDRRDWZUERC-UHFFFAOYSA-N
MW549.72 g/mol
LogP2.64
Rot. Bonds8

About 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 100706699) has the molecular formula C26H35N3O6S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID100706699
Molecular FormulaC26H35N3O6S2
Molecular Weight549.72 g/mol
Exact Mass549.20
IUPAC Name3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C26H35N3O6S2/c1-21-6-9-23(10-7-21)36(31,32)29-18-16-27(17-19-29)26(30)13-8-22-20-24(11-12-25(22)35-2)37(33,34)28-14-4-3-5-15-28/h6-7,9-12,20H,3-5,8,13-19H2,1-2H3
InChIKeyQDIUDRRDWZUERC-UHFFFAOYSA-N
XLogP2.64
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-3-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 142657095
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-(3-methylphenyl)propanamide
CID 100504157
N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 4965003
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-pentan-2-ylpropanamide
CID 133265330
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-(2-methylphenyl)propanamide
CID 100747000
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(4-methylphenyl)propanamide
CID 24555023
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 55876132
3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-pentan-3-ylpropanamide
CID 100725262
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 100561481
N-(cyclohexen-1-ylmethyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 100542671
N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 100706699) is 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one is COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is QDIUDRRDWZUERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6S2/c1-21-6-9-23(10-7-21)36(31,32)29-18-16-27(17-19-29)26(30)13-8-22-20-24(11-12-25(22)35-2)37(33,34)28-14-4-3-5-15-28/h6-7,9-12,20H,3-5,8,13-19H2,1-2H3.
What are the key properties of 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 549.72 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 100706699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).