ethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate

C21H31N3O5S — CID 55993738

IUPACethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)CCCCC1
InChIInChI=1S/C21H31N3O5S/c1-3-29-20(26)21(10-5-4-6-11-21)22-19(25)17-8-7-9-18(16-17)30(27,28)24-14-12-23(2)13-15-24/h7-9,16H,3-6,10-15H2,1-2H3,(H,22,25)
InChIKeyGXTPJKLUYPXFNB-UHFFFAOYSA-N
MW437.56 g/mol
LogP1.62
Rot. Bonds6

About ethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate

ethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate (PubChem CID 55993738) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is ethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate
PubChem CID55993738
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Nameethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)CCCCC1
InChIInChI=1S/C21H31N3O5S/c1-3-29-20(26)21(10-5-4-6-11-21)22-19(25)17-8-7-9-18(16-17)30(27,28)24-14-12-23(2)13-15-24/h7-9,16H,3-6,10-15H2,1-2H3,(H,22,25)
InChIKeyGXTPJKLUYPXFNB-UHFFFAOYSA-N
XLogP1.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[[3-(dimethylsulfamoyl)benzoyl]amino]cyclohexane-1-carboxylate
CID 55969208
1-[(3-piperidin-1-ylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 17418883
3-(4-methylpiperazin-1-yl)sulfonyl-N-(1-phenylcyclobutyl)benzamide
CID 55461868
ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
CID 99969143
3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride
CID 53351285
N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 53286046
N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide
CID 119640716
N-[4-(4-methylpiperazin-1-yl)butyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55656722
N-(2-ethylsulfonylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55612909
ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 109062305
N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
methyl 1-[[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]amino]cyclopentane-1-carboxylate
CID 55561235

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate (CID 55993738) is ethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)CCCCC1.
What is the InChIKey of ethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is GXTPJKLUYPXFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-3-29-20(26)21(10-5-4-6-11-21)22-19(25)17-8-7-9-18(16-17)30(27,28)24-14-12-23(2)13-15-24/h7-9,16H,3-6,10-15H2,1-2H3,(H,22,25).
What are the key properties of ethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate?
ethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 437.56 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 55993738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).