methyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxopropan-2-yl]-2-(methanesulfonamido)benzoate

C23H30N2O5S — CID 11419466

IUPACmethyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxopropan-2-yl]-2-(methanesulfonamido)benzoate
SMILESCOC(=O)c1cc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIInChI=1S/C23H30N2O5S/c1-15(21(26)24-14-16-7-10-18(11-8-16)23(2,3)4)17-9-12-20(25-31(6,28)29)19(13-17)22(27)30-5/h7-13,15,25H,14H2,1-6H3,(H,24,26)
InChIKeyZIRSBBTWQFRBPX-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.56
Rot. Bonds7

About methyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxopropan-2-yl]-2-(methanesulfonamido)benzoate

methyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxopropan-2-yl]-2-(methanesulfonamido)benzoate (PubChem CID 11419466) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is methyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxopropan-2-yl]-2-(methanesulfonamido)benzoate.

Molecular Properties

Compound Namemethyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxopropan-2-yl]-2-(methanesulfonamido)benzoate
PubChem CID11419466
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Namemethyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxopropan-2-yl]-2-(methanesulfonamido)benzoate
SMILESCOC(=O)c1cc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIInChI=1S/C23H30N2O5S/c1-15(21(26)24-14-16-7-10-18(11-8-16)23(2,3)4)17-9-12-20(25-31(6,28)29)19(13-17)22(27)30-5/h7-13,15,25H,14H2,1-6H3,(H,24,26)
InChIKeyZIRSBBTWQFRBPX-UHFFFAOYSA-N
XLogP3.56
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxopropan-2-yl]-2-(methanesulfonamido)benzoate?
The IUPAC name of methyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxopropan-2-yl]-2-(methanesulfonamido)benzoate (CID 11419466) is methyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxopropan-2-yl]-2-(methanesulfonamido)benzoate.
What is the SMILES notation for methyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxopropan-2-yl]-2-(methanesulfonamido)benzoate?
The canonical SMILES for methyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxopropan-2-yl]-2-(methanesulfonamido)benzoate is COC(=O)c1cc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O.
What is the InChIKey of methyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxopropan-2-yl]-2-(methanesulfonamido)benzoate?
The InChIKey is ZIRSBBTWQFRBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-15(21(26)24-14-16-7-10-18(11-8-16)23(2,3)4)17-9-12-20(25-31(6,28)29)19(13-17)22(27)30-5/h7-13,15,25H,14H2,1-6H3,(H,24,26).
What are the key properties of methyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxopropan-2-yl]-2-(methanesulfonamido)benzoate?
methyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxopropan-2-yl]-2-(methanesulfonamido)benzoate has a molecular weight of 446.57 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxopropan-2-yl]-2-(methanesulfonamido)benzoate is sourced from PubChem (CID 11419466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).