carbamoyl 4-amino-2,5-dimethoxybenzenesulfonate

C9H12N2O6S — CID 57086230

IUPACcarbamoyl 4-amino-2,5-dimethoxybenzenesulfonate
SMILESCOc1cc(S(=O)(=O)OC(N)=O)c(OC)cc1N
InChIInChI=1S/C9H12N2O6S/c1-15-6-4-8(7(16-2)3-5(6)10)18(13,14)17-9(11)12/h3-4H,10H2,1-2H3,(H2,11,12)
InChIKeyCGCFKZRCVXHKDX-UHFFFAOYSA-N
MW276.27 g/mol
LogP0.07
Rot. Bonds4

About carbamoyl 4-amino-2,5-dimethoxybenzenesulfonate

carbamoyl 4-amino-2,5-dimethoxybenzenesulfonate (PubChem CID 57086230) has the molecular formula C9H12N2O6S and a molecular weight of 276.27 g/mol. Its IUPAC name is carbamoyl 4-amino-2,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Namecarbamoyl 4-amino-2,5-dimethoxybenzenesulfonate
PubChem CID57086230
Molecular FormulaC9H12N2O6S
Molecular Weight276.27 g/mol
Exact Mass276.04
IUPAC Namecarbamoyl 4-amino-2,5-dimethoxybenzenesulfonate
SMILESCOc1cc(S(=O)(=O)OC(N)=O)c(OC)cc1N
InChIInChI=1S/C9H12N2O6S/c1-15-6-4-8(7(16-2)3-5(6)10)18(13,14)17-9(11)12/h3-4H,10H2,1-2H3,(H2,11,12)
InChIKeyCGCFKZRCVXHKDX-UHFFFAOYSA-N
XLogP0.07
TPSA130.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene
CID 163746802
4-amino-2-methoxy-5-sulfobenzoic acid
CID 88698300
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
2-amino-4-methoxy-5-sulfanylbenzenesulfonic acid
CID 19737709
5-amino-2-chloro-4-methoxybenzenesulfonic acid
CID 154102437
2-acetamido-5-amino-4-methoxybenzenesulfonic acid
CID 154133379
4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium
CID 139080694
N-(4-amino-2,5-dimethoxyphenyl)methanesulfonamide
CID 57266401
2-amino-4-fluoro-5-methoxybenzenesulfonamide
CID 18007448
1-(4-amino-2-hydroxy-5-methoxyphenyl)ethanone
CID 131302310
2-methoxy-4-(2-methoxyethylsulfonyl)-5-methylaniline
CID 54414311
5-amino-2,4-dimethoxy-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 106180466

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-amino-2,5-dimethoxybenzenesulfonate?
The IUPAC name of carbamoyl 4-amino-2,5-dimethoxybenzenesulfonate (CID 57086230) is carbamoyl 4-amino-2,5-dimethoxybenzenesulfonate.
What is the SMILES notation for carbamoyl 4-amino-2,5-dimethoxybenzenesulfonate?
The canonical SMILES for carbamoyl 4-amino-2,5-dimethoxybenzenesulfonate is COc1cc(S(=O)(=O)OC(N)=O)c(OC)cc1N.
What is the InChIKey of carbamoyl 4-amino-2,5-dimethoxybenzenesulfonate?
The InChIKey is CGCFKZRCVXHKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O6S/c1-15-6-4-8(7(16-2)3-5(6)10)18(13,14)17-9(11)12/h3-4H,10H2,1-2H3,(H2,11,12).
What are the key properties of carbamoyl 4-amino-2,5-dimethoxybenzenesulfonate?
carbamoyl 4-amino-2,5-dimethoxybenzenesulfonate has a molecular weight of 276.27 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 4-amino-2,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 57086230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).