4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid

C21H22N4O7S — CID 139908592

IUPAC4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(CCN2CCOCC2)S(=O)(=O)c2ccccc2)cc1Nn1c(=O)c1=O
InChIInChI=1S/C21H22N4O7S/c26-19-20(27)25(19)22-18-14-15(6-7-17(18)21(28)29)24(9-8-23-10-12-32-13-11-23)33(30,31)16-4-2-1-3-5-16/h1-7,14,22H,8-13H2,(H,28,29)
InChIKeySRJQEDKUSCNAEF-UHFFFAOYSA-N
MW474.50 g/mol
LogP0.19
Rot. Bonds9

About 4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid

4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid (PubChem CID 139908592) has the molecular formula C21H22N4O7S and a molecular weight of 474.50 g/mol. Its IUPAC name is 4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid
PubChem CID139908592
Molecular FormulaC21H22N4O7S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(CCN2CCOCC2)S(=O)(=O)c2ccccc2)cc1Nn1c(=O)c1=O
InChIInChI=1S/C21H22N4O7S/c26-19-20(27)25(19)22-18-14-15(6-7-17(18)21(28)29)24(9-8-23-10-12-32-13-11-23)33(30,31)16-4-2-1-3-5-16/h1-7,14,22H,8-13H2,(H,28,29)
InChIKeySRJQEDKUSCNAEF-UHFFFAOYSA-N
XLogP0.19
TPSA138.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-6-(oxamoylamino)benzoic acid
CID 70306136
N-(2-morpholin-4-ylethyl)-1,3-dioxo-N-phenylisoindole-5-sulfonamide
CID 56586657
2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid
CID 86681742
N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-phenylbenzenesulfonamide
CID 3133092
2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid
CID 18703604
N-(3,4-dichlorophenyl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 1100086
N-(3,4-dimethylphenyl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 51345243
N-(3-hydroxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 90656672
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 126322952
4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid
CID 175413516
N-[2-(benzenesulfonamido)ethyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 113053710
N-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 2991987

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid?
The IUPAC name of 4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid (CID 139908592) is 4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid.
What is the SMILES notation for 4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid?
The canonical SMILES for 4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid is O=C(O)c1ccc(N(CCN2CCOCC2)S(=O)(=O)c2ccccc2)cc1Nn1c(=O)c1=O.
What is the InChIKey of 4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid?
The InChIKey is SRJQEDKUSCNAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O7S/c26-19-20(27)25(19)22-18-14-15(6-7-17(18)21(28)29)24(9-8-23-10-12-32-13-11-23)33(30,31)16-4-2-1-3-5-16/h1-7,14,22H,8-13H2,(H,28,29).
What are the key properties of 4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid?
4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid has a molecular weight of 474.50 g/mol, XLogP of 0.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid is sourced from PubChem (CID 139908592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).