N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride

C23H32ClN3O5S — CID 55472747

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride
SMILESCOc1ccc(OC)c(C(C)NC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1.Cl
InChIInChI=1S/C23H31N3O5S.ClH/c1-16-6-7-17(2)22(14-16)32(28,29)26-12-10-25(11-13-26)23(27)24-18(3)20-15-19(30-4)8-9-21(20)31-5;/h6-9,14-15,18H,10-13H2,1-5H3,(H,24,27);1H
InChIKeyMMLJVUBXQWNZAK-UHFFFAOYSA-N
MW498.05 g/mol
LogP3.52
Rot. Bonds6

About N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride (PubChem CID 55472747) has the molecular formula C23H32ClN3O5S and a molecular weight of 498.05 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride
PubChem CID55472747
Molecular FormulaC23H32ClN3O5S
Molecular Weight498.05 g/mol
Exact Mass497.18
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride
SMILESCOc1ccc(OC)c(C(C)NC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1.Cl
InChIInChI=1S/C23H31N3O5S.ClH/c1-16-6-7-17(2)22(14-16)32(28,29)26-12-10-25(11-13-26)23(27)24-18(3)20-15-19(30-4)8-9-21(20)31-5;/h6-9,14-15,18H,10-13H2,1-5H3,(H,24,27);1H
InChIKeyMMLJVUBXQWNZAK-UHFFFAOYSA-N
XLogP3.52
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 133210137
4-(3-methoxy-4-methylbenzoyl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]piperazine-1-carboxamide
CID 55922461
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-phenylpiperazine-1-carboxamide
CID 51291225
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 51955734
1-(2-methoxy-5-methylphenyl)sulfonyl-N-[1-(2-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 43873088
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 31734856
4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide
CID 55589985
N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7979878
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1-carboxamide;hydrochloride
CID 42928290
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 133166535
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride (CID 55472747) is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride is COc1ccc(OC)c(C(C)NC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1.Cl.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride?
The InChIKey is MMLJVUBXQWNZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S.ClH/c1-16-6-7-17(2)22(14-16)32(28,29)26-12-10-25(11-13-26)23(27)24-18(3)20-15-19(30-4)8-9-21(20)31-5;/h6-9,14-15,18H,10-13H2,1-5H3,(H,24,27);1H.
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride?
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride has a molecular weight of 498.05 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 55472747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).