CID 91495824

C17H25B4N3O4S — CID 91495824

IUPAC—
SMILESCC.CC.Nc1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1N.[B]B([B])[B]
InChIInChI=1S/C13H13N3O4S.2C2H6.B4/c14-9-5-3-7-11(12(9)15)21(19,20)16-10-6-2-1-4-8(10)13(17)18;2*1-2;1-4(2)3/h1-7,16H,14-15H2,(H,17,18);2*1-2H3;
InChIKeyZVAWZSFISALETF-UHFFFAOYSA-N
MW410.72 g/mol
LogP1.88
Rot. Bonds4

About CID 91495824

CID 91495824 (PubChem CID 91495824) has the molecular formula C17H25B4N3O4S and a molecular weight of 410.72 g/mol.

Molecular Properties

Compound NameCID 91495824
PubChem CID91495824
Molecular FormulaC17H25B4N3O4S
Molecular Weight410.72 g/mol
Exact Mass411.19
IUPAC Name—
SMILESCC.CC.Nc1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1N.[B]B([B])[B]
InChIInChI=1S/C13H13N3O4S.2C2H6.B4/c14-9-5-3-7-11(12(9)15)21(19,20)16-10-6-2-1-4-8(10)13(17)18;2*1-2;1-4(2)3/h1-7,16H,14-15H2,(H,17,18);2*1-2H3;
InChIKeyZVAWZSFISALETF-UHFFFAOYSA-N
XLogP1.88
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.72
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-2-((phenylsulfonyl)amino)benzoic acid
CID 6102684
Benzoic acid, 2-(((4-methylphenyl)sulfonyl)amino)-
CID 22763
Benzoic acid, 2-((phenylsulfonyl)amino)-
CID 36941
Benzoic acid, 5-ethyl-2-[(phenylsulfonyl)amino]-
CID 10402833
Benzoic acid, 2-(((4-fluorophenyl)sulfonyl)amino)-
CID 39853
2-Benzenesulfonamido-5-propylbenzoic acid
CID 10018850
2-Benzenesulfonamido-5-butylbenzoic acid
CID 10246233
4-Ethenyl-2-[(Phenylsulfonyl)amino]benzoic Acid
CID 68863859
2-[[4-(carboxymethyl)phenyl]sulfonylamino]benzoic Acid
CID 2380133
3-[(2-carboxyphenyl)sulfamoyl]benzoic Acid
CID 746292
2-{[(4-Aminophenyl)sulfonyl]amino}benzoic acid
CID 235965
(E)-2-(5-(2-carboxyvinyl)-2-methylphenylsulfonamido)benzoic acid
CID 1347617

Frequently Asked Questions

What is the IUPAC name of CID 91495824?
The IUPAC name of CID 91495824 (CID 91495824) is not available.
What is the SMILES notation for CID 91495824?
The canonical SMILES for CID 91495824 is CC.CC.Nc1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1N.[B]B([B])[B].
What is the InChIKey of CID 91495824?
The InChIKey is ZVAWZSFISALETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S.2C2H6.B4/c14-9-5-3-7-11(12(9)15)21(19,20)16-10-6-2-1-4-8(10)13(17)18;2*1-2;1-4(2)3/h1-7,16H,14-15H2,(H,17,18);2*1-2H3;.
What are the key properties of CID 91495824?
CID 91495824 has a molecular weight of 410.72 g/mol, XLogP of 1.88, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91495824 is sourced from PubChem (CID 91495824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).