tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate

C18H29NO4S — CID 4988429

IUPACtert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate
SMILESCC(C)(C)OC(=O)CCCNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO4S/c1-17(2,3)14-9-11-15(12-10-14)24(21,22)19-13-7-8-16(20)23-18(4,5)6/h9-12,19H,7-8,13H2,1-6H3
InChIKeyMIPCAWFWSOXLLV-UHFFFAOYSA-N
MW355.50 g/mol
LogP3.38
Rot. Bonds6

About tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate

tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate (PubChem CID 4988429) has the molecular formula C18H29NO4S and a molecular weight of 355.50 g/mol. Its IUPAC name is tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate
PubChem CID4988429
Molecular FormulaC18H29NO4S
Molecular Weight355.50 g/mol
Exact Mass355.18
IUPAC Nametert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate
SMILESCC(C)(C)OC(=O)CCCNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO4S/c1-17(2,3)14-9-11-15(12-10-14)24(21,22)19-13-7-8-16(20)23-18(4,5)6/h9-12,19H,7-8,13H2,1-6H3
InChIKeyMIPCAWFWSOXLLV-UHFFFAOYSA-N
XLogP3.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]benzoate
CID 21348248
N-[4-[(4-tert-butylphenyl)sulfonylamino]butyl]acetamide
CID 110358631
tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 4984455
tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
CID 3577998
tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate
CID 164863853
2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 135183823
tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate
CID 4505984
tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate
CID 22456387
tert-butyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 22713394
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 70153486
4-tert-butyl-N-ethylbenzenesulfonamide
CID 846956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate?
The IUPAC name of tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate (CID 4988429) is tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate?
The canonical SMILES for tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate is CC(C)(C)OC(=O)CCCNS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate?
The InChIKey is MIPCAWFWSOXLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4S/c1-17(2,3)14-9-11-15(12-10-14)24(21,22)19-13-7-8-16(20)23-18(4,5)6/h9-12,19H,7-8,13H2,1-6H3.
What are the key properties of tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate?
tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate has a molecular weight of 355.50 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 4988429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).