methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate

C22H20BrNO5S — CID 57229628

IUPACmethyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate
SMILESCOC(=O)c1cccc(Br)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H20BrNO5S/c1-28-17-11-13-18(14-12-17)30(26,27)24(15-16-7-4-3-5-8-16)21-19(22(25)29-2)9-6-10-20(21)23/h3-14H,15H2,1-2H3
InChIKeyBXQDBZGHCXUUBT-UHFFFAOYSA-N
MW490.38 g/mol
LogP4.64
Rot. Bonds7

About methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate

methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate (PubChem CID 57229628) has the molecular formula C22H20BrNO5S and a molecular weight of 490.38 g/mol. Its IUPAC name is methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate.

Molecular Properties

Compound Namemethyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate
PubChem CID57229628
Molecular FormulaC22H20BrNO5S
Molecular Weight490.38 g/mol
Exact Mass489.02
IUPAC Namemethyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate
SMILESCOC(=O)c1cccc(Br)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H20BrNO5S/c1-28-17-11-13-18(14-12-17)30(26,27)24(15-16-7-4-3-5-8-16)21-19(22(25)29-2)9-6-10-20(21)23/h3-14H,15H2,1-2H3
InChIKeyBXQDBZGHCXUUBT-UHFFFAOYSA-N
XLogP4.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 15859210
2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate
CID 6968685
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid
CID 21310910
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
CID 21310893
methyl 3-[(2-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-4-methylthiophene-2-carboxylate
CID 134605569
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid
CID 21310898
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid
CID 21310919
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid
CID 21310900
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(3-methylphenyl)benzamide
CID 2262005
methyl 2-[(3-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 5244310
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-propylbenzamide
CID 2194165
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
CID 70055629

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate?
The IUPAC name of methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate (CID 57229628) is methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate.
What is the SMILES notation for methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate?
The canonical SMILES for methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate is COC(=O)c1cccc(Br)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate?
The InChIKey is BXQDBZGHCXUUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO5S/c1-28-17-11-13-18(14-12-17)30(26,27)24(15-16-7-4-3-5-8-16)21-19(22(25)29-2)9-6-10-20(21)23/h3-14H,15H2,1-2H3.
What are the key properties of methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate?
methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate has a molecular weight of 490.38 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate is sourced from PubChem (CID 57229628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).