N-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide

C23H24N4O3S — CID 57267742

IUPACN-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide
SMILESCOc1ccc(NC(=O)N(S)c2ccc(NC(C)=O)cc2)c(NCc2ccccc2)c1
InChIInChI=1S/C23H24N4O3S/c1-16(28)25-18-8-10-19(11-9-18)27(31)23(29)26-21-13-12-20(30-2)14-22(21)24-15-17-6-4-3-5-7-17/h3-14,24,31H,15H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyJEFPWMXKVKNASZ-UHFFFAOYSA-N
MW436.54 g/mol
LogP5.15
Rot. Bonds7

About N-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide

N-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide (PubChem CID 57267742) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide
PubChem CID57267742
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC NameN-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide
SMILESCOc1ccc(NC(=O)N(S)c2ccc(NC(C)=O)cc2)c(NCc2ccccc2)c1
InChIInChI=1S/C23H24N4O3S/c1-16(28)25-18-8-10-19(11-9-18)27(31)23(29)26-21-13-12-20(30-2)14-22(21)24-15-17-6-4-3-5-7-17/h3-14,24,31H,15H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyJEFPWMXKVKNASZ-UHFFFAOYSA-N
XLogP5.15
TPSA82.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[phenylcarbamoyl(sulfanyl)amino]phenyl]acetamide
CID 57046607
N-[4-methoxy-2-(2-phenylethylamino)phenyl]acetamide
CID 75438254
N-[4-[(5-fluoro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57222382
N-[4-[(3,5-dimethoxyanilino)methyl]phenyl]acetamide
CID 43824322
N-[4-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]acetamide
CID 43672523
2-[4-(benzylamino)phenyl]-N-(4-methoxyphenyl)acetamide
CID 46045417
N-benzyl-2-iodo-5-methoxyaniline
CID 71421777
N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide
CID 57049260
1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 25047925
N-[4-[(5-chloro-2-hydroxyphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57166144
N-[4-[(3-chloro-4-methoxy-5-methylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 56994150
N-[4-[[2-(dimethylamino)anilino]methyl]phenyl]acetamide
CID 43726479

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide (CID 57267742) is N-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide is COc1ccc(NC(=O)N(S)c2ccc(NC(C)=O)cc2)c(NCc2ccccc2)c1.
What is the InChIKey of N-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide?
The InChIKey is JEFPWMXKVKNASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-16(28)25-18-8-10-19(11-9-18)27(31)23(29)26-21-13-12-20(30-2)14-22(21)24-15-17-6-4-3-5-7-17/h3-14,24,31H,15H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide?
N-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide has a molecular weight of 436.54 g/mol, XLogP of 5.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(benzylamino)-4-methoxyphenyl]carbamoyl-sulfanylamino]phenyl]acetamide is sourced from PubChem (CID 57267742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).