4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide

C27H24N4O2S — CID 162701118

IUPAC4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(N)cc2)ccc1Sc1ccc(NC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C27H24N4O2S/c1-17-16-23(31-27(33)19-4-8-21(29)9-5-19)12-15-25(17)34-24-13-10-22(11-14-24)30-26(32)18-2-6-20(28)7-3-18/h2-16H,28-29H2,1H3,(H,30,32)(H,31,33)
InChIKeyIWQLVIGAXWHOSG-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.82
Rot. Bonds6

About 4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide

4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide (PubChem CID 162701118) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide
PubChem CID162701118
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC Name4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(N)cc2)ccc1Sc1ccc(NC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C27H24N4O2S/c1-17-16-23(31-27(33)19-4-8-21(29)9-5-19)12-15-25(17)34-24-13-10-22(11-14-24)30-26(32)18-2-6-20(28)7-3-18/h2-16H,28-29H2,1H3,(H,30,32)(H,31,33)
InChIKeyIWQLVIGAXWHOSG-UHFFFAOYSA-N
XLogP5.82
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]benzamide
CID 67040240
4-amino-N-[4-[(2-oxo-1H-pyridin-4-yl)sulfanyl]phenyl]benzamide;ethane
CID 143790506
4-amino-N-(4-aminophenyl)benzamide;ethanamine
CID 19078068
3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide
CID 60567516
4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide
CID 162701109
N-(4-aminophenyl)-4-(2-methylpropanoyl)benzamide;2-methylpropane
CID 144512975
4-amino-N-(4-propan-2-yloxyphenyl)benzamide
CID 28722589
4-amino-N-(3-hydroxy-4-methoxyphenyl)benzamide
CID 43710822
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide
CID 7925842
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-fluorobenzamide
CID 24591939
4-amino-N-[4-[3-amino-5-[4-[(4-aminobenzoyl)amino]phenyl]phenyl]phenyl]benzamide
CID 150367219
1-N-(4-acetylphenyl)-4-N-(3,4-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109049646

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide?
The IUPAC name of 4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide (CID 162701118) is 4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide is Cc1cc(NC(=O)c2ccc(N)cc2)ccc1Sc1ccc(NC(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide?
The InChIKey is IWQLVIGAXWHOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-17-16-23(31-27(33)19-4-8-21(29)9-5-19)12-15-25(17)34-24-13-10-22(11-14-24)30-26(32)18-2-6-20(28)7-3-18/h2-16H,28-29H2,1H3,(H,30,32)(H,31,33).
What are the key properties of 4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide?
4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide has a molecular weight of 468.58 g/mol, XLogP of 5.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 162701118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).