2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide

C19H23F3N4O3S2 — CID 55617615

IUPAC2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)NCCNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H23F3N4O3S2/c1-30-12-9-16(26-31(28,29)15-5-3-2-4-6-15)18(27)24-11-10-23-17-8-7-14(13-25-17)19(20,21)22/h2-8,13,16,26H,9-12H2,1H3,(H,23,25)(H,24,27)
InChIKeyFHYSDBVMVNAHBW-UHFFFAOYSA-N
MW476.55 g/mol
LogP2.73
Rot. Bonds11

About 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide

2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide (PubChem CID 55617615) has the molecular formula C19H23F3N4O3S2 and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide
PubChem CID55617615
Molecular FormulaC19H23F3N4O3S2
Molecular Weight476.55 g/mol
Exact Mass476.12
IUPAC Name2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)NCCNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H23F3N4O3S2/c1-30-12-9-16(26-31(28,29)15-5-3-2-4-6-15)18(27)24-11-10-23-17-8-7-14(13-25-17)19(20,21)22/h2-8,13,16,26H,9-12H2,1H3,(H,23,25)(H,24,27)
InChIKeyFHYSDBVMVNAHBW-UHFFFAOYSA-N
XLogP2.73
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
CID 55960223
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
2-(benzenesulfonamido)-N-[2-(2-methoxyethoxy)ethyl]-4-methylsulfanylbutanamide
CID 55685228
2-(benzenesulfonamido)-N-[2-(2-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 55343823
4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 3485177
2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide
CID 55933198
(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 26709302
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 55340951
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
(2S)-2-(benzenesulfonamido)-N-(6-methoxy-3-pyridinyl)-4-methylsulfanylbutanamide
CID 40713383
N-(4-tert-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46651070
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 41294671

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide?
The IUPAC name of 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide (CID 55617615) is 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide?
The canonical SMILES for 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide is CSCCC(NS(=O)(=O)c1ccccc1)C(=O)NCCNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide?
The InChIKey is FHYSDBVMVNAHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3S2/c1-30-12-9-16(26-31(28,29)15-5-3-2-4-6-15)18(27)24-11-10-23-17-8-7-14(13-25-17)19(20,21)22/h2-8,13,16,26H,9-12H2,1H3,(H,23,25)(H,24,27).
What are the key properties of 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide?
2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide has a molecular weight of 476.55 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide is sourced from PubChem (CID 55617615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).