4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide

C24H24Cl2N4OS — CID 143877446

IUPAC4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide
SMILESCC(c1ccccc1)N(C)C(=O)C(CCn1cccc1C#N)NSc1c(Cl)cccc1Cl
InChIInChI=1S/C24H24Cl2N4OS/c1-17(18-8-4-3-5-9-18)29(2)24(31)22(13-15-30-14-7-10-19(30)16-27)28-32-23-20(25)11-6-12-21(23)26/h3-12,14,17,22,28H,13,15H2,1-2H3
InChIKeyWBTURNWSOVAYQJ-UHFFFAOYSA-N
MW487.46 g/mol
LogP5.94
Rot. Bonds9

About 4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide

4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide (PubChem CID 143877446) has the molecular formula C24H24Cl2N4OS and a molecular weight of 487.46 g/mol. Its IUPAC name is 4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide.

Molecular Properties

Compound Name4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide
PubChem CID143877446
Molecular FormulaC24H24Cl2N4OS
Molecular Weight487.46 g/mol
Exact Mass486.10
IUPAC Name4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide
SMILESCC(c1ccccc1)N(C)C(=O)C(CCn1cccc1C#N)NSc1c(Cl)cccc1Cl
InChIInChI=1S/C24H24Cl2N4OS/c1-17(18-8-4-3-5-9-18)29(2)24(31)22(13-15-30-14-7-10-19(30)16-27)28-32-23-20(25)11-6-12-21(23)26/h3-12,14,17,22,28H,13,15H2,1-2H3
InChIKeyWBTURNWSOVAYQJ-UHFFFAOYSA-N
XLogP5.94
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide?
The IUPAC name of 4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide (CID 143877446) is 4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide.
What is the SMILES notation for 4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide?
The canonical SMILES for 4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide is CC(c1ccccc1)N(C)C(=O)C(CCn1cccc1C#N)NSc1c(Cl)cccc1Cl.
What is the InChIKey of 4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide?
The InChIKey is WBTURNWSOVAYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4OS/c1-17(18-8-4-3-5-9-18)29(2)24(31)22(13-15-30-14-7-10-19(30)16-27)28-32-23-20(25)11-6-12-21(23)26/h3-12,14,17,22,28H,13,15H2,1-2H3.
What are the key properties of 4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide?
4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide has a molecular weight of 487.46 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide is sourced from PubChem (CID 143877446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).