tert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate

C19H28N2O5S — CID 22456406

IUPACtert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C19H28N2O5S/c1-19(2,3)26-17(22)13-20-27(24,25)16-11-9-15(10-12-16)21-18(23)14-7-5-4-6-8-14/h9-12,14,20H,4-8,13H2,1-3H3,(H,21,23)
InChIKeyIOKISHJPHUELKC-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.83
Rot. Bonds6

About tert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate

tert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate (PubChem CID 22456406) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is tert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate
PubChem CID22456406
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Nametert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C19H28N2O5S/c1-19(2,3)26-17(22)13-20-27(24,25)16-11-9-15(10-12-16)21-18(23)14-7-5-4-6-8-14/h9-12,14,20H,4-8,13H2,1-3H3,(H,21,23)
InChIKeyIOKISHJPHUELKC-UHFFFAOYSA-N
XLogP2.83
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(benzylsulfamoyl)phenyl]cyclohexanecarboxamide
CID 2987452
tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate
CID 22456387
tert-butyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 22713394
N-[4-(3-methylbutanoylsulfamoyl)phenyl]cyclohexanecarboxamide
CID 1116699
N-[2-[(4-acetamidophenyl)sulfonylamino]ethyl]cyclohexanecarboxamide
CID 108571113
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]cyclopentanecarboxamide
CID 2649885
N-[4-[4-(cyclobutanecarbonylamino)phenyl]sulfonylphenyl]cyclobutanecarboxamide
CID 9394899
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
2-[4-(cyclohexanecarbonylamino)phenyl]-2-methylpropanoic acid
CID 80549547
[4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate
CID 127045881
N-[4-(dipropylsulfamoyl)phenyl]cyclohexanecarboxamide
CID 1213799
N-[4-(cyclopropylmethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 119287751

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate (CID 22456406) is tert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate is CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of tert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate?
The InChIKey is IOKISHJPHUELKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-19(2,3)26-17(22)13-20-27(24,25)16-11-9-15(10-12-16)21-18(23)14-7-5-4-6-8-14/h9-12,14,20H,4-8,13H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate?
tert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate has a molecular weight of 396.51 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 22456406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).