tert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate

C22H29N3O7S — CID 55654585

IUPACtert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate
SMILESCOCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(OC)c(NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C22H29N3O7S/c1-22(2,3)32-21(27)25-18-14-16(9-10-19(18)31-5)24-20(26)15-7-6-8-17(13-15)33(28,29)23-11-12-30-4/h6-10,13-14,23H,11-12H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyMJQSDHAKKDFLFT-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.22
Rot. Bonds9

About tert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate (PubChem CID 55654585) has the molecular formula C22H29N3O7S and a molecular weight of 479.56 g/mol. Its IUPAC name is tert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate
PubChem CID55654585
Molecular FormulaC22H29N3O7S
Molecular Weight479.56 g/mol
Exact Mass479.17
IUPAC Nametert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate
SMILESCOCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(OC)c(NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C22H29N3O7S/c1-22(2,3)32-21(27)25-18-14-16(9-10-19(18)31-5)24-20(26)15-7-6-8-17(13-15)33(28,29)23-11-12-30-4/h6-10,13-14,23H,11-12H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyMJQSDHAKKDFLFT-UHFFFAOYSA-N
XLogP3.22
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate
CID 46461019
3-(2-methoxyethylsulfamoyl)-N-(3-methoxyphenyl)benzamide
CID 55565688
3-(2-methoxyethylsulfamoyl)-N-phenylbenzamide
CID 6463975
N-(2,4-dimethoxyphenyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 109063596
N-(5-tert-butyl-2-methoxyphenyl)-4-(2-methoxyethylsulfamoyl)benzamide
CID 24584207
N-[4-(dimethylamino)phenyl]-3-(2-methoxyethylsulfamoyl)benzamide
CID 109063603
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 46581552
N-(2-tert-butylphenyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 109063589
N-(2-methoxyethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565687
N-(5-chloro-2-ethoxyphenyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 55981731
N-(3,4-dimethoxyphenyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 26695042
3-(tert-butylsulfamoyl)-N-(2-methoxy-5-methylphenyl)benzamide
CID 9098405

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate (CID 55654585) is tert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate is COCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(OC)c(NC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate?
The InChIKey is MJQSDHAKKDFLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7S/c1-22(2,3)32-21(27)25-18-14-16(9-10-19(18)31-5)24-20(26)15-7-6-8-17(13-15)33(28,29)23-11-12-30-4/h6-10,13-14,23H,11-12H2,1-5H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate has a molecular weight of 479.56 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 55654585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).