carbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium

C23H31N2O3SY- — CID 170977203

IUPACcarbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium
SMILESCC.O=C(NC1=CC=CCC=C1)c1cccc(S(=O)(=O)Nc2ccccc2)c1.[CH3-].[H][H].[H][H].[Y]
InChIInChI=1S/C20H18N2O3S.C2H6.CH3.Y.2H2/c23-20(21-17-10-4-1-2-5-11-17)16-9-8-14-19(15-16)26(24,25)22-18-12-6-3-7-13-18;1-2;;;;/h1,3-15,22H,2H2,(H,21,23);1-2H3;1H3;;2*1H/q;;-1;;;
InChIKeyPIEQVPKMWLJRLH-UHFFFAOYSA-N
MW504.49 g/mol
LogP5.58
Rot. Bonds5

About carbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium

carbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium (PubChem CID 170977203) has the molecular formula C23H31N2O3SY- and a molecular weight of 504.49 g/mol. Its IUPAC name is carbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium.

Molecular Properties

Compound Namecarbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium
PubChem CID170977203
Molecular FormulaC23H31N2O3SY-
Molecular Weight504.49 g/mol
Exact Mass504.11
IUPAC Namecarbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium
SMILESCC.O=C(NC1=CC=CCC=C1)c1cccc(S(=O)(=O)Nc2ccccc2)c1.[CH3-].[H][H].[H][H].[Y]
InChIInChI=1S/C20H18N2O3S.C2H6.CH3.Y.2H2/c23-20(21-17-10-4-1-2-5-11-17)16-9-8-14-19(15-16)26(24,25)22-18-12-6-3-7-13-18;1-2;;;;/h1,3-15,22H,2H2,(H,21,23);1-2H3;1H3;;2*1H/q;;-1;;;
InChIKeyPIEQVPKMWLJRLH-UHFFFAOYSA-N
XLogP5.58
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 4100122
N-(4-methylphenyl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 3284384
2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid
CID 142738812
3-(phenylsulfamoyl)benzoyl chloride
CID 22137852
3-[(4-methyl-2-pyridinyl)sulfamoyl]-N-phenylbenzamide
CID 27187007
N-(1H-benzimidazol-2-yl)-3-(phenylsulfamoyl)benzamide
CID 155294875
methyl 2-[[3-(phenylsulfamoyl)benzoyl]amino]acetate
CID 163355301
N-(2-methoxyethyl)-3-(phenylsulfamoyl)benzamide
CID 19257386
N-[3-(2-amino-2-oxoethyl)phenyl]-3-(phenylsulfamoyl)benzamide
CID 142738657
methyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate
CID 142738628
3-(benzenesulfonamido)-N-(3-chlorophenyl)benzamide
CID 7541939
2-[3-(phenylsulfamoyl)phenyl]prop-2-enoic acid
CID 134249060

Frequently Asked Questions

What is the IUPAC name of carbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium?
The IUPAC name of carbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium (CID 170977203) is carbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium.
What is the SMILES notation for carbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium?
The canonical SMILES for carbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium is CC.O=C(NC1=CC=CCC=C1)c1cccc(S(=O)(=O)Nc2ccccc2)c1.[CH3-].[H][H].[H][H].[Y].
What is the InChIKey of carbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium?
The InChIKey is PIEQVPKMWLJRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S.C2H6.CH3.Y.2H2/c23-20(21-17-10-4-1-2-5-11-17)16-9-8-14-19(15-16)26(24,25)22-18-12-6-3-7-13-18;1-2;;;;/h1,3-15,22H,2H2,(H,21,23);1-2H3;1H3;;2*1H/q;;-1;;;.
What are the key properties of carbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium?
carbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium has a molecular weight of 504.49 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium is sourced from PubChem (CID 170977203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).