methyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate

C23H23BrN2O4S — CID 2862024

IUPACmethyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H23BrN2O4S/c1-16-8-11-19(12-9-16)31(28,29)26-21-13-10-18(24)14-20(21)23(25-15-22(27)30-2)17-6-4-3-5-7-17/h3-14,23,25-26H,15H2,1-2H3
InChIKeyBEKYMFMGNICIGP-UHFFFAOYSA-N
MW503.42 g/mol
LogP4.41
Rot. Bonds8

About methyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate

methyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate (PubChem CID 2862024) has the molecular formula C23H23BrN2O4S and a molecular weight of 503.42 g/mol. Its IUPAC name is methyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate
PubChem CID2862024
Molecular FormulaC23H23BrN2O4S
Molecular Weight503.42 g/mol
Exact Mass502.06
IUPAC Namemethyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H23BrN2O4S/c1-16-8-11-19(12-9-16)31(28,29)26-21-13-10-18(24)14-20(21)23(25-15-22(27)30-2)17-6-4-3-5-7-17/h3-14,23,25-26H,15H2,1-2H3
InChIKeyBEKYMFMGNICIGP-UHFFFAOYSA-N
XLogP4.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate?
The IUPAC name of methyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate (CID 2862024) is methyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for methyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate is COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate?
The InChIKey is BEKYMFMGNICIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O4S/c1-16-8-11-19(12-9-16)31(28,29)26-21-13-10-18(24)14-20(21)23(25-15-22(27)30-2)17-6-4-3-5-7-17/h3-14,23,25-26H,15H2,1-2H3.
What are the key properties of methyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate?
methyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate has a molecular weight of 503.42 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate is sourced from PubChem (CID 2862024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).