2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C23H36N4O5S — CID 55718739

IUPAC2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(C(=O)N2CCCN(CC(=O)N(C)C)CC2)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C23H36N4O5S/c1-18-8-5-6-13-27(18)33(30,31)21-16-19(9-10-20(21)32-4)23(29)26-12-7-11-25(14-15-26)17-22(28)24(2)3/h9-10,16,18H,5-8,11-15,17H2,1-4H3
InChIKeyJQLSOPGEWTUMBI-UHFFFAOYSA-N
MW480.63 g/mol
LogP1.49
Rot. Bonds6

About 2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 55718739) has the molecular formula C23H36N4O5S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID55718739
Molecular FormulaC23H36N4O5S
Molecular Weight480.63 g/mol
Exact Mass480.24
IUPAC Name2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(C(=O)N2CCCN(CC(=O)N(C)C)CC2)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C23H36N4O5S/c1-18-8-5-6-13-27(18)33(30,31)21-16-19(9-10-20(21)32-4)23(29)26-12-7-11-25(14-15-26)17-22(28)24(2)3/h9-10,16,18H,5-8,11-15,17H2,1-4H3
InChIKeyJQLSOPGEWTUMBI-UHFFFAOYSA-N
XLogP1.49
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

[1-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55469718
[2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7869574
N-cyclohexyl-N-ethyl-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 24632509
N-(cyclopropylmethyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43050283
(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 8778455
phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7984818
4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 9442145
N-(4-acetamidophenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41101385
methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 51730221
4-methoxy-N-[3-(N-methylanilino)propyl]-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 51672183
N-(3,5-dimethoxyphenyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 46651292
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51480092

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 55718739) is 2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is COc1ccc(C(=O)N2CCCN(CC(=O)N(C)C)CC2)cc1S(=O)(=O)N1CCCCC1C.
What is the InChIKey of 2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is JQLSOPGEWTUMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5S/c1-18-8-5-6-13-27(18)33(30,31)21-16-19(9-10-20(21)32-4)23(29)26-12-7-11-25(14-15-26)17-22(28)24(2)3/h9-10,16,18H,5-8,11-15,17H2,1-4H3.
What are the key properties of 2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 480.63 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 55718739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).