3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid

C24H21N5O10S — CID 23851516

IUPAC3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid
SMILESO=C(O)c1cccc(Nc2c([N+](=O)[O-])cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C24H21N5O10S/c30-23(26-17-4-6-19(7-5-17)40(37,38)27-8-10-39-11-9-27)16-13-20(28(33)34)22(21(14-16)29(35)36)25-18-3-1-2-15(12-18)24(31)32/h1-7,12-14,25H,8-11H2,(H,26,30)(H,31,32)
InChIKeyYVVSXLYFFGYMDG-UHFFFAOYSA-N
MW571.52 g/mol
LogP3.22
Rot. Bonds9

About 3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid

3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid (PubChem CID 23851516) has the molecular formula C24H21N5O10S and a molecular weight of 571.52 g/mol. Its IUPAC name is 3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid.

Molecular Properties

Compound Name3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid
PubChem CID23851516
Molecular FormulaC24H21N5O10S
Molecular Weight571.52 g/mol
Exact Mass571.10
IUPAC Name3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid
SMILESO=C(O)c1cccc(Nc2c([N+](=O)[O-])cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C24H21N5O10S/c30-23(26-17-4-6-19(7-5-17)40(37,38)27-8-10-39-11-9-27)16-13-20(28(33)34)22(21(14-16)29(35)36)25-18-3-1-2-15(12-18)24(31)32/h1-7,12-14,25H,8-11H2,(H,26,30)(H,31,32)
InChIKeyYVVSXLYFFGYMDG-UHFFFAOYSA-N
XLogP3.22
TPSA211.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.52
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid 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

4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide
CID 23793787
4-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 4282639
3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1332672
3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
CID 23761201
4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 26252644
(E)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 1307715
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
N-(4-hydroxyphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1081958
4-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 17391128
N-(4-morpholin-4-ylsulfonylphenyl)furan-3-carboxamide
CID 17015677
4-iodo-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 3955565
N-(4-fluorophenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1157332

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid?
The IUPAC name of 3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid (CID 23851516) is 3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid.
What is the SMILES notation for 3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid?
The canonical SMILES for 3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid is O=C(O)c1cccc(Nc2c([N+](=O)[O-])cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid?
The InChIKey is YVVSXLYFFGYMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O10S/c30-23(26-17-4-6-19(7-5-17)40(37,38)27-8-10-39-11-9-27)16-13-20(28(33)34)22(21(14-16)29(35)36)25-18-3-1-2-15(12-18)24(31)32/h1-7,12-14,25H,8-11H2,(H,26,30)(H,31,32).
What are the key properties of 3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid?
3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid has a molecular weight of 571.52 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid is sourced from PubChem (CID 23851516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).