benzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate

C21H17N2O4S- — CID 174716084

IUPACbenzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate
SMILESNC(=O)c1ccc(C(N)=O)cc1.O=S([O-])C1C=Cc2cccc3cccc1c23
InChIInChI=1S/C13H10O2S.C8H8N2O2/c14-16(15)12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10;9-7(11)5-1-2-6(4-3-5)8(10)12/h1-8,12H,(H,14,15);1-4H,(H2,9,11)(H2,10,12)/p-1
InChIKeyZGQICDUQFAQGNS-UHFFFAOYSA-M
MW393.44 g/mol
LogP2.67
Rot. Bonds3

About benzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate

benzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate (PubChem CID 174716084) has the molecular formula C21H17N2O4S- and a molecular weight of 393.44 g/mol. Its IUPAC name is benzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate.

Molecular Properties

Compound Namebenzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate
PubChem CID174716084
Molecular FormulaC21H17N2O4S-
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Namebenzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate
SMILESNC(=O)c1ccc(C(N)=O)cc1.O=S([O-])C1C=Cc2cccc3cccc1c23
InChIInChI=1S/C13H10O2S.C8H8N2O2/c14-16(15)12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10;9-7(11)5-1-2-6(4-3-5)8(10)12/h1-8,12H,(H,14,15);1-4H,(H2,9,11)(H2,10,12)/p-1
InChIKeyZGQICDUQFAQGNS-UHFFFAOYSA-M
XLogP2.67
TPSA126.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.67
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

N-hydroxy-4-(naphthalen-1-yl)benzamide
CID 17748273
N-Hydroxy-4-naphthalen-2-yl-benzamide
CID 44369651
Anthracene-1-carboxylic acid amide
CID 827252
Biphenyl-4-carboxylic acid N'-(naphthalene-1-carbonyl)-hydrazide
CID 3127351
9-Anthramide
CID 169640
2,6-Naphthalenedicarboxamide
CID 446027
3-[2-[(2-Amino-2-oxoethyl)sulfinylmethyl]phenyl]benzamide
CID 11659682
[Difluoro-(6-phenylmethanesulfonylaminocarbonyl-naphthalen-2-yl)-methyl]-phosphonic acid
CID 44332928
Pyrenecarboxamide
CID 21120429
9-Phenanthrenecarboxamide
CID 219963
N-(4-Methylbenzene-1-sulfonyl)naphthalene-1-carboxamide
CID 975635
2-(1-Naphthyl)benzamide
CID 22169001

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate?
The IUPAC name of benzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate (CID 174716084) is benzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate.
What is the SMILES notation for benzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate?
The canonical SMILES for benzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate is NC(=O)c1ccc(C(N)=O)cc1.O=S([O-])C1C=Cc2cccc3cccc1c23.
What is the InChIKey of benzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate?
The InChIKey is ZGQICDUQFAQGNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10O2S.C8H8N2O2/c14-16(15)12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10;9-7(11)5-1-2-6(4-3-5)8(10)12/h1-8,12H,(H,14,15);1-4H,(H2,9,11)(H2,10,12)/p-1.
What are the key properties of benzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate?
benzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate has a molecular weight of 393.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate is sourced from PubChem (CID 174716084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).