dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate

C18H25NO6S — CID 53384267

IUPACdimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCCCC1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO6S/c1-12-8-10-13(11-9-12)26(22,23)19-15-7-5-4-6-14(15)16(17(20)24-2)18(21)25-3/h8-11,14-16,19H,4-7H2,1-3H3
InChIKeyBZTHIAPESWQGNZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.79
Rot. Bonds6

About dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate

dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate (PubChem CID 53384267) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate
PubChem CID53384267
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Namedimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCCCC1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO6S/c1-12-8-10-13(11-9-12)26(22,23)19-15-7-5-4-6-14(15)16(17(20)24-2)18(21)25-3/h8-11,14-16,19H,4-7H2,1-3H3
InChIKeyBZTHIAPESWQGNZ-UHFFFAOYSA-N
XLogP1.79
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352
N-[(1R,2R)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;ruthenium;1,2-xylene
CID 87832086
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
CID 110125809
benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate
CID 50906329
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
N-(2-fluorocyclohexyl)-4-methylbenzenesulfonamide
CID 85434978
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
CID 25140124
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate
CID 132517688
4-methyl-N-[(1R,2R)-2-(4-methylphenyl)sulfonylcyclohexyl]benzenesulfonamide
CID 25015867
N-[(1R,2R)-2-(4-methylanilino)cyclohexyl]benzenesulfonamide
CID 1121471

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate?
The IUPAC name of dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate (CID 53384267) is dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate is COC(=O)C(C(=O)OC)C1CCCCC1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate?
The InChIKey is BZTHIAPESWQGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-12-8-10-13(11-9-12)26(22,23)19-15-7-5-4-6-14(15)16(17(20)24-2)18(21)25-3/h8-11,14-16,19H,4-7H2,1-3H3.
What are the key properties of dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate?
dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate has a molecular weight of 383.47 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate is sourced from PubChem (CID 53384267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).