N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide

C24H23IN2O2S — CID 18907168

IUPACN-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C24H23IN2O2S/c1-3-22(24(29)26-19-13-11-18(25)12-14-19)30-21-6-4-5-20(15-21)27-23(28)17-9-7-16(2)8-10-17/h4-15,22H,3H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyZYRBFUDNXXHIOS-UHFFFAOYSA-N
MW530.43 g/mol
LogP6.36
Rot. Bonds7

About N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide

N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 18907168) has the molecular formula C24H23IN2O2S and a molecular weight of 530.43 g/mol. Its IUPAC name is N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
PubChem CID18907168
Molecular FormulaC24H23IN2O2S
Molecular Weight530.43 g/mol
Exact Mass530.05
IUPAC NameN-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C24H23IN2O2S/c1-3-22(24(29)26-19-13-11-18(25)12-14-19)30-21-6-4-5-20(15-21)27-23(28)17-9-7-16(2)8-10-17/h4-15,22H,3H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyZYRBFUDNXXHIOS-UHFFFAOYSA-N
XLogP6.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18907153
N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907161
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907131
2-hydroxy-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907189
2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907176
2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895732
N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 19299003
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859
N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18906879
4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 19299009
N-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907137
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901408

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide (CID 18907168) is N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide is CCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide?
The InChIKey is ZYRBFUDNXXHIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23IN2O2S/c1-3-22(24(29)26-19-13-11-18(25)12-14-19)30-21-6-4-5-20(15-21)27-23(28)17-9-7-16(2)8-10-17/h4-15,22H,3H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide?
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 530.43 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 18907168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).