4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid

C14H18N2O6S — CID 119239894

IUPAC4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCOC(C(=O)O)C2)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C14H18N2O6S/c1-8-5-10(6-12(9(8)2)23(15,20)21)13(17)16-3-4-22-11(7-16)14(18)19/h5-6,11H,3-4,7H2,1-2H3,(H,18,19)(H2,15,20,21)
InChIKeySMSXMMLJTSVNDL-UHFFFAOYSA-N
MW342.37 g/mol
LogP-0.12
Rot. Bonds3

About 4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid

4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid (PubChem CID 119239894) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is 4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid
PubChem CID119239894
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCOC(C(=O)O)C2)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C14H18N2O6S/c1-8-5-10(6-12(9(8)2)23(15,20)21)13(17)16-3-4-22-11(7-16)14(18)19/h5-6,11H,3-4,7H2,1-2H3,(H,18,19)(H2,15,20,21)
InChIKeySMSXMMLJTSVNDL-UHFFFAOYSA-N
XLogP-0.12
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 119412777
2,3-dimethyl-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47109363
5-(2,6-dimethylmorpholine-4-carbonyl)-2,3-dimethylbenzenesulfonamide
CID 86977784
4-(2,6-dimethylbenzoyl)morpholine-2-carboxylic acid
CID 103925683
4-(4-chloro-3-methylbenzoyl)morpholine-2-carboxylic acid
CID 113265061
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 119486602
5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2,3-dimethylbenzenesulfonamide
CID 119638653
N,N,2,3-tetramethyl-5-[(2R)-2-methylmorpholine-4-carbonyl]benzenesulfonamide
CID 42000467
4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid
CID 119239111
3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 65388971
(2R)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholine-2-carboxylic acid
CID 129466116
4-[4-methoxy-3-(methylsulfamoyl)benzoyl]morpholine-2-carboxylic acid
CID 119239861

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid (CID 119239894) is 4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid is Cc1cc(C(=O)N2CCOC(C(=O)O)C2)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid?
The InChIKey is SMSXMMLJTSVNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-8-5-10(6-12(9(8)2)23(15,20)21)13(17)16-3-4-22-11(7-16)14(18)19/h5-6,11H,3-4,7H2,1-2H3,(H,18,19)(H2,15,20,21).
What are the key properties of 4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid?
4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid has a molecular weight of 342.37 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 119239894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).