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

C20H21IN2O2S — CID 18901408

IUPACN-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCCC(Sc1cccc(NC(=O)C2CC2)c1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C20H21IN2O2S/c1-2-18(20(25)22-15-10-8-14(21)9-11-15)26-17-5-3-4-16(12-17)23-19(24)13-6-7-13/h3-5,8-13,18H,2,6-7H2,1H3,(H,22,25)(H,23,24)
InChIKeyZPKIMOZSBIWKOI-UHFFFAOYSA-N
MW480.37 g/mol
LogP5.15
Rot. Bonds7

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

N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 18901408) has the molecular formula C20H21IN2O2S and a molecular weight of 480.37 g/mol. Its IUPAC name is N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID18901408
Molecular FormulaC20H21IN2O2S
Molecular Weight480.37 g/mol
Exact Mass480.04
IUPAC NameN-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCCC(Sc1cccc(NC(=O)C2CC2)c1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C20H21IN2O2S/c1-2-18(20(25)22-15-10-8-14(21)9-11-15)26-17-5-3-4-16(12-17)23-19(24)13-6-7-13/h3-5,8-13,18H,2,6-7H2,1H3,(H,22,25)(H,23,24)
InChIKeyZPKIMOZSBIWKOI-UHFFFAOYSA-N
XLogP5.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.37
LogP ≤ 55.15
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

N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901392
N-[3-[1-(4-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901404
N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907743
6-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896308
4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907754
N-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907732
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907168
2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide
CID 18894354
2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895732
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907742
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899101
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907748

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 18901408) is N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide is CCC(Sc1cccc(NC(=O)C2CC2)c1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is ZPKIMOZSBIWKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN2O2S/c1-2-18(20(25)22-15-10-8-14(21)9-11-15)26-17-5-3-4-16(12-17)23-19(24)13-6-7-13/h3-5,8-13,18H,2,6-7H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 480.37 g/mol, XLogP of 5.15, 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]cyclopropanecarboxamide is sourced from PubChem (CID 18901408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).