1-[(4-acetamidophenyl)sulfonylamino]-2-(sulfinoamino)oxycarbonylbenzene

C15H15N3O7S2 — CID 123662149

IUPAC1-[(4-acetamidophenyl)sulfonylamino]-2-(sulfinoamino)oxycarbonylbenzene
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)ONS(=O)O)cc1
InChIInChI=1S/C15H15N3O7S2/c1-10(19)16-11-6-8-12(9-7-11)27(23,24)17-14-5-3-2-4-13(14)15(20)25-18-26(21)22/h2-9,17-18H,1H3,(H,16,19)(H,21,22)
InChIKeyVICISSOLLSRPIM-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.24
Rot. Bonds7

About 1-[(4-acetamidophenyl)sulfonylamino]-2-(sulfinoamino)oxycarbonylbenzene

1-[(4-acetamidophenyl)sulfonylamino]-2-(sulfinoamino)oxycarbonylbenzene (PubChem CID 123662149) has the molecular formula C15H15N3O7S2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-[(4-acetamidophenyl)sulfonylamino]-2-(sulfinoamino)oxycarbonylbenzene.

Molecular Properties

Compound Name1-[(4-acetamidophenyl)sulfonylamino]-2-(sulfinoamino)oxycarbonylbenzene
PubChem CID123662149
Molecular FormulaC15H15N3O7S2
Molecular Weight413.43 g/mol
Exact Mass413.04
IUPAC Name1-[(4-acetamidophenyl)sulfonylamino]-2-(sulfinoamino)oxycarbonylbenzene
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)ONS(=O)O)cc1
InChIInChI=1S/C15H15N3O7S2/c1-10(19)16-11-6-8-12(9-7-11)27(23,24)17-14-5-3-2-4-13(14)15(20)25-18-26(21)22/h2-9,17-18H,1H3,(H,16,19)(H,21,22)
InChIKeyVICISSOLLSRPIM-UHFFFAOYSA-N
XLogP1.24
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-acetamidophenyl)sulfonylamino]benzoic acid
CID 3863821
2-[(4-acetamidophenyl)sulfonylamino]benzoate
CID 7040069
methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylbenzoate
CID 1290039
methyl 2-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423372
N-[4-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]acetamide
CID 2207163
2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid
CID 3753672
2-(benzenesulfonamido)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 126414109
methyl 2-[[4-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]sulfonylamino]benzoate
CID 68579485
phenyl 2-[(4-methylphenyl)sulfonylamino]benzoate
CID 154135516
N-(4-iodophenyl)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 126385456
N-[4-[(3-chloro-2-cyanophenyl)sulfamoyl]phenyl]acetamide
CID 3681373
N-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]acetamide
CID 2725688

Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetamidophenyl)sulfonylamino]-2-(sulfinoamino)oxycarbonylbenzene?
The IUPAC name of 1-[(4-acetamidophenyl)sulfonylamino]-2-(sulfinoamino)oxycarbonylbenzene (CID 123662149) is 1-[(4-acetamidophenyl)sulfonylamino]-2-(sulfinoamino)oxycarbonylbenzene.
What is the SMILES notation for 1-[(4-acetamidophenyl)sulfonylamino]-2-(sulfinoamino)oxycarbonylbenzene?
The canonical SMILES for 1-[(4-acetamidophenyl)sulfonylamino]-2-(sulfinoamino)oxycarbonylbenzene is CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)ONS(=O)O)cc1.
What is the InChIKey of 1-[(4-acetamidophenyl)sulfonylamino]-2-(sulfinoamino)oxycarbonylbenzene?
The InChIKey is VICISSOLLSRPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O7S2/c1-10(19)16-11-6-8-12(9-7-11)27(23,24)17-14-5-3-2-4-13(14)15(20)25-18-26(21)22/h2-9,17-18H,1H3,(H,16,19)(H,21,22).
What are the key properties of 1-[(4-acetamidophenyl)sulfonylamino]-2-(sulfinoamino)oxycarbonylbenzene?
1-[(4-acetamidophenyl)sulfonylamino]-2-(sulfinoamino)oxycarbonylbenzene has a molecular weight of 413.43 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetamidophenyl)sulfonylamino]-2-(sulfinoamino)oxycarbonylbenzene is sourced from PubChem (CID 123662149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).