4-[2-(4-carbamoylanilino)-2-oxoethyl]benzenesulfinate

C15H13N2O4S- — CID 175122811

IUPAC4-[2-(4-carbamoylanilino)-2-oxoethyl]benzenesulfinate
SMILESNC(=O)c1ccc(NC(=O)Cc2ccc(S(=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N2O4S/c16-15(19)11-3-5-12(6-4-11)17-14(18)9-10-1-7-13(8-2-10)22(20)21/h1-8H,9H2,(H2,16,19)(H,17,18)(H,20,21)/p-1
InChIKeyYVSIAKKOAAQTOW-UHFFFAOYSA-M
MW317.35 g/mol
LogP1.20
Rot. Bonds5

About 4-[2-(4-carbamoylanilino)-2-oxoethyl]benzenesulfinate

4-[2-(4-carbamoylanilino)-2-oxoethyl]benzenesulfinate (PubChem CID 175122811) has the molecular formula C15H13N2O4S- and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[2-(4-carbamoylanilino)-2-oxoethyl]benzenesulfinate.

Molecular Properties

Compound Name4-[2-(4-carbamoylanilino)-2-oxoethyl]benzenesulfinate
PubChem CID175122811
Molecular FormulaC15H13N2O4S-
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Name4-[2-(4-carbamoylanilino)-2-oxoethyl]benzenesulfinate
SMILESNC(=O)c1ccc(NC(=O)Cc2ccc(S(=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N2O4S/c16-15(19)11-3-5-12(6-4-11)17-14(18)9-10-1-7-13(8-2-10)22(20)21/h1-8H,9H2,(H2,16,19)(H,17,18)(H,20,21)/p-1
InChIKeyYVSIAKKOAAQTOW-UHFFFAOYSA-M
XLogP1.20
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]benzamide
CID 63589054
4-[[2-(1H-pyrrol-3-yl)acetyl]amino]benzamide
CID 110769227
4-[(3-amino-3-sulfanylidenepropanoyl)amino]benzamide
CID 28942422
4-[[2-(3-chlorophenyl)acetyl]amino]benzamide
CID 56922735
4-[[2-(2-methyl-1H-indol-5-yl)acetyl]amino]benzamide
CID 110703916
methyl 2-[4-[2-(4-carbamoylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695222
4-[[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]amino]benzamide
CID 110767597
4-(4-hydroxybutanoylamino)benzamide
CID 79203349
4-(3-phenylpropanoylamino)benzamide
CID 675903
4-[(4-oxo-4-phenylbutanoyl)amino]benzamide
CID 9441934
3-[[2-[4-(aminomethyl)phenyl]acetyl]amino]benzamide
CID 107811064
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538421

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carbamoylanilino)-2-oxoethyl]benzenesulfinate?
The IUPAC name of 4-[2-(4-carbamoylanilino)-2-oxoethyl]benzenesulfinate (CID 175122811) is 4-[2-(4-carbamoylanilino)-2-oxoethyl]benzenesulfinate.
What is the SMILES notation for 4-[2-(4-carbamoylanilino)-2-oxoethyl]benzenesulfinate?
The canonical SMILES for 4-[2-(4-carbamoylanilino)-2-oxoethyl]benzenesulfinate is NC(=O)c1ccc(NC(=O)Cc2ccc(S(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[2-(4-carbamoylanilino)-2-oxoethyl]benzenesulfinate?
The InChIKey is YVSIAKKOAAQTOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14N2O4S/c16-15(19)11-3-5-12(6-4-11)17-14(18)9-10-1-7-13(8-2-10)22(20)21/h1-8H,9H2,(H2,16,19)(H,17,18)(H,20,21)/p-1.
What are the key properties of 4-[2-(4-carbamoylanilino)-2-oxoethyl]benzenesulfinate?
4-[2-(4-carbamoylanilino)-2-oxoethyl]benzenesulfinate has a molecular weight of 317.35 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carbamoylanilino)-2-oxoethyl]benzenesulfinate is sourced from PubChem (CID 175122811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).