tert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate

C22H30N4O6S — CID 122420497

IUPACtert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C22H30N4O6S/c1-22(2,3)32-21(28)24-14-4-5-15-31-18-10-6-16(7-11-18)25-20(27)26-17-8-12-19(13-9-17)33(23,29)30/h6-13H,4-5,14-15H2,1-3H3,(H,24,28)(H2,23,29,30)(H2,25,26,27)
InChIKeyRYRXOSVXFKONBZ-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.66
Rot. Bonds9

About tert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate

tert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate (PubChem CID 122420497) has the molecular formula C22H30N4O6S and a molecular weight of 478.57 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate
PubChem CID122420497
Molecular FormulaC22H30N4O6S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Nametert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCOc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C22H30N4O6S/c1-22(2,3)32-21(28)24-14-4-5-15-31-18-10-6-16(7-11-18)25-20(27)26-17-8-12-19(13-9-17)33(23,29)30/h6-13H,4-5,14-15H2,1-3H3,(H,24,28)(H2,23,29,30)(H2,25,26,27)
InChIKeyRYRXOSVXFKONBZ-UHFFFAOYSA-N
XLogP3.66
TPSA148.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-oxo-4-(4-sulfamoylanilino)butyl]carbamate
CID 118707459
1-[3-(4-methylphenoxy)propyl]-3-(4-sulfamoylphenyl)urea
CID 108881255
1-(4-ethoxyphenyl)-3-(4-sulfamoylphenyl)urea
CID 27870041
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
CID 103821818
tert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate
CID 141366861
tert-butyl N-[3-oxo-3-[2-(4-sulfamoylphenyl)hydrazinyl]propyl]carbamate
CID 10784627
4-heptoxy-N-(4-sulfamoylphenyl)benzamide
CID 4950602
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
CID 175668643
1-(4-ethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 25040507
methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate
CID 15850730
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate (CID 122420497) is tert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate is CC(C)(C)OC(=O)NCCCCOc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate?
The InChIKey is RYRXOSVXFKONBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6S/c1-22(2,3)32-21(28)24-14-4-5-15-31-18-10-6-16(7-11-18)25-20(27)26-17-8-12-19(13-9-17)33(23,29)30/h6-13H,4-5,14-15H2,1-3H3,(H,24,28)(H2,23,29,30)(H2,25,26,27).
What are the key properties of tert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate?
tert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate has a molecular weight of 478.57 g/mol, XLogP of 3.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]carbamate is sourced from PubChem (CID 122420497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).