5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide

C27H19I2N3O3 — CID 3501081

IUPAC5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide
SMILESO=C(Nc1cc(C(=O)Nc2cccc(I)c2)cc(C(=O)Nc2cccc(I)c2)c1)c1ccccc1
InChIInChI=1S/C27H19I2N3O3/c28-20-8-4-10-22(15-20)30-26(34)18-12-19(27(35)31-23-11-5-9-21(29)16-23)14-24(13-18)32-25(33)17-6-2-1-3-7-17/h1-16H,(H,30,34)(H,31,35)(H,32,33)
InChIKeyJTWHIGRTIXKACI-UHFFFAOYSA-N
MW687.28 g/mol
LogP6.65
Rot. Bonds6

About 5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide

5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide (PubChem CID 3501081) has the molecular formula C27H19I2N3O3 and a molecular weight of 687.28 g/mol. Its IUPAC name is 5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide
PubChem CID3501081
Molecular FormulaC27H19I2N3O3
Molecular Weight687.28 g/mol
Exact Mass686.95
IUPAC Name5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide
SMILESO=C(Nc1cc(C(=O)Nc2cccc(I)c2)cc(C(=O)Nc2cccc(I)c2)c1)c1ccccc1
InChIInChI=1S/C27H19I2N3O3/c28-20-8-4-10-22(15-20)30-26(34)18-12-19(27(35)31-23-11-5-9-21(29)16-23)14-24(13-18)32-25(33)17-6-2-1-3-7-17/h1-16H,(H,30,34)(H,31,35)(H,32,33)
InChIKeyJTWHIGRTIXKACI-UHFFFAOYSA-N
XLogP6.65
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.28
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibenzamido-N-phenylbenzamide
CID 17340966
3-carbamothioyl-N-(3-iodophenyl)benzamide
CID 28977640
3,5-diamino-N-(3-iodophenyl)benzamide
CID 61095528
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019
3-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-iodophenyl)benzamide
CID 43332947
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486
N-(3-iodophenyl)-1H-pyrrole-2-carboxamide
CID 51210999
N-(3-iodophenyl)-3-methylsulfonylbenzamide
CID 16545735
2-[3-[(3-iodobenzoyl)amino]phenyl]acetic acid
CID 65346308
2-chloro-N-[3-[(3-iodobenzoyl)amino]phenyl]benzamide
CID 1097784
4-(cyclopropanecarbonylamino)-N-(3-iodophenyl)benzamide
CID 9326139
2-amino-6-chloro-N-(3-iodophenyl)pyridine-4-carboxamide
CID 62154226

Frequently Asked Questions

What is the IUPAC name of 5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide (CID 3501081) is 5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide is O=C(Nc1cc(C(=O)Nc2cccc(I)c2)cc(C(=O)Nc2cccc(I)c2)c1)c1ccccc1.
What is the InChIKey of 5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide?
The InChIKey is JTWHIGRTIXKACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19I2N3O3/c28-20-8-4-10-22(15-20)30-26(34)18-12-19(27(35)31-23-11-5-9-21(29)16-23)14-24(13-18)32-25(33)17-6-2-1-3-7-17/h1-16H,(H,30,34)(H,31,35)(H,32,33).
What are the key properties of 5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide?
5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide has a molecular weight of 687.28 g/mol, XLogP of 6.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 3501081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).