N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

C15H16ClFN2OS — CID 121240381

IUPACN-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCCC(C(=O)Nc1ccc(F)c(Cl)c1)n1cccc1
InChIInChI=1S/C15H16ClFN2OS/c1-21-9-6-14(19-7-2-3-8-19)15(20)18-11-4-5-13(17)12(16)10-11/h2-5,7-8,10,14H,6,9H2,1H3,(H,18,20)
InChIKeyKKLHPJJGPLQFFI-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.21
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (PubChem CID 121240381) has the molecular formula C15H16ClFN2OS and a molecular weight of 326.82 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
PubChem CID121240381
Molecular FormulaC15H16ClFN2OS
Molecular Weight326.82 g/mol
Exact Mass326.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCCC(C(=O)Nc1ccc(F)c(Cl)c1)n1cccc1
InChIInChI=1S/C15H16ClFN2OS/c1-21-9-6-14(19-7-2-3-8-19)15(20)18-11-4-5-13(17)12(16)10-11/h2-5,7-8,10,14H,6,9H2,1H3,(H,18,20)
InChIKeyKKLHPJJGPLQFFI-UHFFFAOYSA-N
XLogP4.21
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 4804189
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
N-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121238974
4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide
CID 121239448
N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24597987
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2458173
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 131841855
4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 121239991
4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 121238787

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (CID 121240381) is N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is CSCCC(C(=O)Nc1ccc(F)c(Cl)c1)n1cccc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The InChIKey is KKLHPJJGPLQFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2OS/c1-21-9-6-14(19-7-2-3-8-19)15(20)18-11-4-5-13(17)12(16)10-11/h2-5,7-8,10,14H,6,9H2,1H3,(H,18,20).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide has a molecular weight of 326.82 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is sourced from PubChem (CID 121240381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).