tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate

C22H29N3O6S — CID 55654829

IUPACtert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate
SMILESCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(OC)c(NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C22H29N3O6S/c1-22(2,3)31-21(27)25-18-14-16(9-12-19(18)30-5)24-20(26)13-8-15-6-10-17(11-7-15)32(28,29)23-4/h6-7,9-12,14,23H,8,13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyKIGSTXNWKQCGBB-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.52
Rot. Bonds8

About tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate

tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate (PubChem CID 55654829) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate
PubChem CID55654829
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Nametert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate
SMILESCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(OC)c(NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C22H29N3O6S/c1-22(2,3)31-21(27)25-18-14-16(9-12-19(18)30-5)24-20(26)13-8-15-6-10-17(11-7-15)32(28,29)23-4/h6-7,9-12,14,23H,8,13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyKIGSTXNWKQCGBB-UHFFFAOYSA-N
XLogP3.52
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate with MolForge

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Related Compounds

N-(4-methoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 27228930
N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-3-(4-methylphenyl)propanamide
CID 16580146
tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate
CID 55674089
tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate
CID 55654417
3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 119252165
tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate
CID 55654571
tert-butyl N-[4-[4-(methylsulfamoyl)anilino]-4-oxobutyl]carbamate
CID 9188430
N-(3-acetamido-4-methoxyphenyl)-3-phenylpropanamide
CID 51651956
N-[4-(methylcarbamoylamino)phenyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 46518240
tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 117236640
tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate
CID 55655005
N-[3-(methanesulfonamido)-4-methoxyphenyl]-3-phenylpropanamide
CID 134019079

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate (CID 55654829) is tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate is CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(OC)c(NC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate?
The InChIKey is KIGSTXNWKQCGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-22(2,3)31-21(27)25-18-14-16(9-12-19(18)30-5)24-20(26)13-8-15-6-10-17(11-7-15)32(28,29)23-4/h6-7,9-12,14,23H,8,13H2,1-5H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate?
tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate has a molecular weight of 463.56 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate is sourced from PubChem (CID 55654829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).