5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid

C14H20N2O12S3 — CID 90043101

IUPAC5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid
SMILESCS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1cc(C(=O)O)c([N+](=O)[O-])cc1S(C)(=O)=O
InChIInChI=1S/C14H20N2O12S3/c1-29(21,22)13-9-11(16(19)20)10(14(17)18)8-12(13)15(4-6-27-30(2,23)24)5-7-28-31(3,25)26/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeyBGGAPVZCZKFLFC-UHFFFAOYSA-N
MW504.52 g/mol
LogP-0.54
Rot. Bonds12

About 5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid

5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid (PubChem CID 90043101) has the molecular formula C14H20N2O12S3 and a molecular weight of 504.52 g/mol. Its IUPAC name is 5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid
PubChem CID90043101
Molecular FormulaC14H20N2O12S3
Molecular Weight504.52 g/mol
Exact Mass504.02
IUPAC Name5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid
SMILESCS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1cc(C(=O)O)c([N+](=O)[O-])cc1S(C)(=O)=O
InChIInChI=1S/C14H20N2O12S3/c1-29(21,22)13-9-11(16(19)20)10(14(17)18)8-12(13)15(4-6-27-30(2,23)24)5-7-28-31(3,25)26/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeyBGGAPVZCZKFLFC-UHFFFAOYSA-N
XLogP-0.54
TPSA204.56 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044182
3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 90044291
5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide
CID 90043079
2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044563
3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid
CID 90043753
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid
CID 90044487
2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 10454256
2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 118461006
2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90043910
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
2-[N-(2-methylsulfonyloxyethyl)-4-nitro-2-(piperazin-1-ylmethylsulfonyl)anilino]ethyl methanesulfonate
CID 139535344

Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid?
The IUPAC name of 5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid (CID 90043101) is 5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid.
What is the SMILES notation for 5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid?
The canonical SMILES for 5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid is CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1cc(C(=O)O)c([N+](=O)[O-])cc1S(C)(=O)=O.
What is the InChIKey of 5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid?
The InChIKey is BGGAPVZCZKFLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O12S3/c1-29(21,22)13-9-11(16(19)20)10(14(17)18)8-12(13)15(4-6-27-30(2,23)24)5-7-28-31(3,25)26/h8-9H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid?
5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid has a molecular weight of 504.52 g/mol, XLogP of -0.54, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid is sourced from PubChem (CID 90043101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).