2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid

C21H24N4O7S — CID 70306136

IUPAC2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid
SMILESNC(=O)C(=O)Nc1cccc(N(CCN2CCOCC2)S(=O)(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C21H24N4O7S/c22-19(26)20(27)23-16-7-4-8-17(18(16)21(28)29)25(10-9-24-11-13-32-14-12-24)33(30,31)15-5-2-1-3-6-15/h1-8H,9-14H2,(H2,22,26)(H,23,27)(H,28,29)
InChIKeyJECBHDVBUNLZAY-UHFFFAOYSA-N
MW476.51 g/mol
LogP0.34
Rot. Bonds8

About 2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid

2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid (PubChem CID 70306136) has the molecular formula C21H24N4O7S and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid
PubChem CID70306136
Molecular FormulaC21H24N4O7S
Molecular Weight476.51 g/mol
Exact Mass476.14
IUPAC Name2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid
SMILESNC(=O)C(=O)Nc1cccc(N(CCN2CCOCC2)S(=O)(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C21H24N4O7S/c22-19(26)20(27)23-16-7-4-8-17(18(16)21(28)29)25(10-9-24-11-13-32-14-12-24)33(30,31)15-5-2-1-3-6-15/h1-8H,9-14H2,(H2,22,26)(H,23,27)(H,28,29)
InChIKeyJECBHDVBUNLZAY-UHFFFAOYSA-N
XLogP0.34
TPSA159.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid?
The IUPAC name of 2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid (CID 70306136) is 2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid.
What is the SMILES notation for 2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid?
The canonical SMILES for 2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid is NC(=O)C(=O)Nc1cccc(N(CCN2CCOCC2)S(=O)(=O)c2ccccc2)c1C(=O)O.
What is the InChIKey of 2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid?
The InChIKey is JECBHDVBUNLZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O7S/c22-19(26)20(27)23-16-7-4-8-17(18(16)21(28)29)25(10-9-24-11-13-32-14-12-24)33(30,31)15-5-2-1-3-6-15/h1-8H,9-14H2,(H2,22,26)(H,23,27)(H,28,29).
What are the key properties of 2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid?
2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid has a molecular weight of 476.51 g/mol, XLogP of 0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid is sourced from PubChem (CID 70306136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).