tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate

C23H29N3O7S — CID 55654571

IUPACtert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H29N3O7S/c1-15(27)16-7-10-18(11-8-16)34(30,31)26(5)14-21(28)24-17-9-12-20(32-6)19(13-17)25-22(29)33-23(2,3)4/h7-13H,14H2,1-6H3,(H,24,28)(H,25,29)
InChIKeyPKYBPQJAFFFDCZ-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.50
Rot. Bonds8

About tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate

tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate (PubChem CID 55654571) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate
PubChem CID55654571
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Nametert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H29N3O7S/c1-15(27)16-7-10-18(11-8-16)34(30,31)26(5)14-21(28)24-17-9-12-20(32-6)19(13-17)25-22(29)33-23(2,3)4/h7-13H,14H2,1-6H3,(H,24,28)(H,25,29)
InChIKeyPKYBPQJAFFFDCZ-UHFFFAOYSA-N
XLogP3.50
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate
CID 55654417
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-(4-tert-butylphenyl)acetamide
CID 7919004
2-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 55533606
N-[3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-4-methylphenyl]propanamide
CID 55725015
2-[(3-acetamido-4-methoxyphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 8797485
tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate
CID 55654829
N-(3,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 4548442
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 2695434
tert-butyl N-[5-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]-2-methoxyphenyl]carbamate
CID 55654948
N-(2,5-dimethoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 1208722
tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate
CID 55674089
N-(3,4-difluorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 28546084

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate (CID 55654571) is tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate is COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate?
The InChIKey is PKYBPQJAFFFDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-15(27)16-7-10-18(11-8-16)34(30,31)26(5)14-21(28)24-17-9-12-20(32-6)19(13-17)25-22(29)33-23(2,3)4/h7-13H,14H2,1-6H3,(H,24,28)(H,25,29).
What are the key properties of tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate?
tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate has a molecular weight of 491.57 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 55654571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).