N-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide

C29H28N4O4S — CID 67560257

IUPACN-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide
SMILESCOc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)Nc2ccc(S)cc2)cc1OC
InChIInChI=1S/C29H28N4O4S/c1-36-26-16-13-22(17-27(26)37-2)33(29(35)31-21-11-14-23(38)15-12-21)18-19-7-9-20(10-8-19)28(34)32-25-6-4-3-5-24(25)30/h3-17,38H,18,30H2,1-2H3,(H,31,35)(H,32,34)
InChIKeySFNCOBNQYKRMRO-UHFFFAOYSA-N
MW528.63 g/mol
LogP6.07
Rot. Bonds8

About N-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide

N-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide (PubChem CID 67560257) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide
PubChem CID67560257
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC NameN-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide
SMILESCOc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)Nc2ccc(S)cc2)cc1OC
InChIInChI=1S/C29H28N4O4S/c1-36-26-16-13-22(17-27(26)37-2)33(29(35)31-21-11-14-23(38)15-12-21)18-19-7-9-20(10-8-19)28(34)32-25-6-4-3-5-24(25)30/h3-17,38H,18,30H2,1-2H3,(H,31,35)(H,32,34)
InChIKeySFNCOBNQYKRMRO-UHFFFAOYSA-N
XLogP6.07
TPSA105.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(N-acetylanilino)methyl]-N-(2-aminophenyl)benzamide
CID 11417056
methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
CID 58001300
N-(2-methoxyphenyl)-4-sulfanylbenzamide
CID 107019826
N-[4-[benzyl(methyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 112982300
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate
CID 68847526
4-acetamido-N-(2-aminophenyl)benzamide
CID 2746
N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
CID 22478895
N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide
CID 58001118
4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide
CID 10110195
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid
CID 68850450
4-[[(4-amino-2-methylbutan-2-yl)-[(4-ethoxyphenyl)carbamoyl]amino]methyl]-N-(2-aminophenyl)benzamide
CID 69029132
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyrazin-2-ylcarbamate
CID 68850955

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide (CID 67560257) is N-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide is COc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)Nc2ccc(S)cc2)cc1OC.
What is the InChIKey of N-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide?
The InChIKey is SFNCOBNQYKRMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-36-26-16-13-22(17-27(26)37-2)33(29(35)31-21-11-14-23(38)15-12-21)18-19-7-9-20(10-8-19)28(34)32-25-6-4-3-5-24(25)30/h3-17,38H,18,30H2,1-2H3,(H,31,35)(H,32,34).
What are the key properties of N-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide?
N-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide has a molecular weight of 528.63 g/mol, XLogP of 6.07, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[3,4-dimethoxy-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzamide is sourced from PubChem (CID 67560257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).