methyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate

C21H19NO7S2 — CID 102105935

IUPACmethyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)ccc1OC
InChIInChI=1S/C21H19NO7S2/c1-28-20-14-13-16(15-19(20)21(23)29-2)22(30(24,25)17-9-5-3-6-10-17)31(26,27)18-11-7-4-8-12-18/h3-15H,1-2H3
InChIKeyTWBKOCIQSPNNHO-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.07
Rot. Bonds7

About methyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate

methyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate (PubChem CID 102105935) has the molecular formula C21H19NO7S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate
PubChem CID102105935
Molecular FormulaC21H19NO7S2
Molecular Weight461.52 g/mol
Exact Mass461.06
IUPAC Namemethyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)ccc1OC
InChIInChI=1S/C21H19NO7S2/c1-28-20-14-13-16(15-19(20)21(23)29-2)22(30(24,25)17-9-5-3-6-10-17)31(26,27)18-11-7-4-8-12-18/h3-15H,1-2H3
InChIKeyTWBKOCIQSPNNHO-UHFFFAOYSA-N
XLogP3.07
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate 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

methyl 2-methoxy-5-(N-phenylanilino)benzoate
CID 90352051
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
methyl 2-methoxy-5-phenoxybenzoate
CID 82552164
methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate
CID 126329816
N-(benzenesulfonyl)-2-methoxy-N-(4-methoxyphenyl)benzamide
CID 19204610
N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 19210283
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462
ethane;methyl 2-methoxybenzoate
CID 178037044
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-phenylacetamide
CID 998314
N-(benzenesulfonyl)-N-(4-ethylphenyl)-3,4,5-trimethoxybenzamide
CID 19210874
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(2,5-dimethoxyphenyl)acetamide
CID 126033857

Frequently Asked Questions

What is the IUPAC name of methyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate?
The IUPAC name of methyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate (CID 102105935) is methyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate is COC(=O)c1cc(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)ccc1OC.
What is the InChIKey of methyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate?
The InChIKey is TWBKOCIQSPNNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7S2/c1-28-20-14-13-16(15-19(20)21(23)29-2)22(30(24,25)17-9-5-3-6-10-17)31(26,27)18-11-7-4-8-12-18/h3-15H,1-2H3.
What are the key properties of methyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate?
methyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate has a molecular weight of 461.52 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[bis(benzenesulfonyl)amino]-2-methoxybenzoate is sourced from PubChem (CID 102105935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).