(2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide

C18H23FN2O4S3 — CID 41136094

IUPAC(2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCCSCc1ccco1
InChIInChI=1S/C18H23FN2O4S3/c1-26-11-8-16(21-28(23,24)17-7-3-2-6-15(17)19)18(22)20-9-12-27-13-14-5-4-10-25-14/h2-7,10,16,21H,8-9,11-13H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyIPKMROJBWLHZNF-MRXNPFEDSA-N
MW446.59 g/mol
LogP2.87
Rot. Bonds12

About (2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide

(2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide (PubChem CID 41136094) has the molecular formula C18H23FN2O4S3 and a molecular weight of 446.59 g/mol. Its IUPAC name is (2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide
PubChem CID41136094
Molecular FormulaC18H23FN2O4S3
Molecular Weight446.59 g/mol
Exact Mass446.08
IUPAC Name(2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCCSCc1ccco1
InChIInChI=1S/C18H23FN2O4S3/c1-26-11-8-16(21-28(23,24)17-7-3-2-6-15(17)19)18(22)20-9-12-27-13-14-5-4-10-25-14/h2-7,10,16,21H,8-9,11-13H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyIPKMROJBWLHZNF-MRXNPFEDSA-N
XLogP2.87
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]furan-2-carboxamide
CID 55504531
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-3-ylmethyl)butanamide
CID 55689276
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55527382
N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55954994
N-(4-fluorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55333970
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 55340951
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(2-morpholin-4-ylpropyl)butanamide
CID 55638466
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55635522
2-[(2-fluorophenyl)sulfonylamino]-N-[(6-methoxynaphthalen-2-yl)methyl]-4-methylsulfanylbutanamide
CID 24598971
N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55724599
1-(2-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 17409766
2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 24687371

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide (CID 41136094) is (2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide is CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCCSCc1ccco1.
What is the InChIKey of (2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is IPKMROJBWLHZNF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23FN2O4S3/c1-26-11-8-16(21-28(23,24)17-7-3-2-6-15(17)19)18(22)20-9-12-27-13-14-5-4-10-25-14/h2-7,10,16,21H,8-9,11-13H2,1H3,(H,20,22)/t16-/m1/s1.
What are the key properties of (2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide?
(2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 446.59 g/mol, XLogP of 2.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 41136094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).