tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate

C21H27N3O6S — CID 55654417

IUPACtert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O6S/c1-21(2,3)30-20(26)23-17-13-15(11-12-18(17)29-5)22-19(25)14-24(4)31(27,28)16-9-7-6-8-10-16/h6-13H,14H2,1-5H3,(H,22,25)(H,23,26)
InChIKeyPVNOKXZWQKFOPD-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.30
Rot. Bonds7

About tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate

tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate (PubChem CID 55654417) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate
PubChem CID55654417
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Nametert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O6S/c1-21(2,3)30-20(26)23-17-13-15(11-12-18(17)29-5)22-19(25)14-24(4)31(27,28)16-9-7-6-8-10-16/h6-13H,14H2,1-5H3,(H,22,25)(H,23,26)
InChIKeyPVNOKXZWQKFOPD-UHFFFAOYSA-N
XLogP3.30
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate
CID 55654571
tert-butyl N-[5-[[2-(2,6-dichlorophenyl)acetyl]amino]-2-methoxyphenyl]carbamate
CID 55654801
tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate
CID 55654829
tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate
CID 55674089
2-[(3-acetamido-4-methoxyphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 8797485
N-(3,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 4548442
tert-butyl N-[5-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]-2-methoxyphenyl]carbamate
CID 55654948
tert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate
CID 55654774
tert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate
CID 55654585
N-(2,5-dimethoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 1208722
N-(9-ethylcarbazol-3-yl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 45372888
2-[benzenesulfonyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 26944736

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate (CID 55654417) is tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate is COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate?
The InChIKey is PVNOKXZWQKFOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-21(2,3)30-20(26)23-17-13-15(11-12-18(17)29-5)22-19(25)14-24(4)31(27,28)16-9-7-6-8-10-16/h6-13H,14H2,1-5H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate?
tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate has a molecular weight of 449.53 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 55654417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).