methyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate

C18H26N2O6S — CID 142186094

IUPACmethyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate
SMILESCOC(=O)CCCN(C)c1ccc(S(=O)(=O)C2(C(N)=O)CCOCC2)cc1
InChIInChI=1S/C18H26N2O6S/c1-20(11-3-4-16(21)25-2)14-5-7-15(8-6-14)27(23,24)18(17(19)22)9-12-26-13-10-18/h5-8H,3-4,9-13H2,1-2H3,(H2,19,22)
InChIKeyVNGFIAIQSNVRDD-UHFFFAOYSA-N
MW398.48 g/mol
LogP0.88
Rot. Bonds8

About methyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate

methyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate (PubChem CID 142186094) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate
PubChem CID142186094
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Namemethyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate
SMILESCOC(=O)CCCN(C)c1ccc(S(=O)(=O)C2(C(N)=O)CCOCC2)cc1
InChIInChI=1S/C18H26N2O6S/c1-20(11-3-4-16(21)25-2)14-5-7-15(8-6-14)27(23,24)18(17(19)22)9-12-26-13-10-18/h5-8H,3-4,9-13H2,1-2H3,(H2,19,22)
InChIKeyVNGFIAIQSNVRDD-UHFFFAOYSA-N
XLogP0.88
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid
CID 10272307
N-hydroxy-4-[4-[methyl(4-oxopentyl)amino]phenyl]sulfonyloxane-4-carboxamide
CID 20780942
methyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate
CID 142185948
methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
CID 3239604
4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142895617
4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142185883
methyl 4-[N-methyl-4-(trifluoromethyl)anilino]butanoate
CID 62650602
4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142186365
4-[4-[5-(2,5-dioxoimidazolidin-1-yl)pentyl]phenyl]sulfonyloxane-4-carboxamide
CID 142895819
methyl 4-[methyl(morpholin-4-ylsulfonyl)amino]butanoate
CID 54940579
methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386
N-hydroxy-4-[4-[4-(4-methoxyphenyl)butyl]phenyl]sulfonyloxane-4-carboxamide
CID 20620689

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate?
The IUPAC name of methyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate (CID 142186094) is methyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate.
What is the SMILES notation for methyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate?
The canonical SMILES for methyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate is COC(=O)CCCN(C)c1ccc(S(=O)(=O)C2(C(N)=O)CCOCC2)cc1.
What is the InChIKey of methyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate?
The InChIKey is VNGFIAIQSNVRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-20(11-3-4-16(21)25-2)14-5-7-15(8-6-14)27(23,24)18(17(19)22)9-12-26-13-10-18/h5-8H,3-4,9-13H2,1-2H3,(H2,19,22).
What are the key properties of methyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate?
methyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate has a molecular weight of 398.48 g/mol, XLogP of 0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate is sourced from PubChem (CID 142186094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).