2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide

C18H28Cl2N2O3S2 — CID 43019434

IUPAC2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide
SMILESCCCCCC(C)NC(=O)C(CCSC)NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H28Cl2N2O3S2/c1-4-5-6-7-13(2)21-18(23)16(10-11-26-3)22-27(24,25)17-12-14(19)8-9-15(17)20/h8-9,12-13,16,22H,4-7,10-11H2,1-3H3,(H,21,23)
InChIKeyQMNWRMAQWMGYRW-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.48
Rot. Bonds12

About 2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide

2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide (PubChem CID 43019434) has the molecular formula C18H28Cl2N2O3S2 and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide
PubChem CID43019434
Molecular FormulaC18H28Cl2N2O3S2
Molecular Weight455.47 g/mol
Exact Mass454.09
IUPAC Name2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide
SMILESCCCCCC(C)NC(=O)C(CCSC)NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H28Cl2N2O3S2/c1-4-5-6-7-13(2)21-18(23)16(10-11-26-3)22-27(24,25)17-12-14(19)8-9-15(17)20/h8-9,12-13,16,22H,4-7,10-11H2,1-3H3,(H,21,23)
InChIKeyQMNWRMAQWMGYRW-UHFFFAOYSA-N
XLogP4.48
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 2121600
2-[(2,5-dichlorophenyl)sulfonylamino]-N,N'-dihexylpentanediamide
CID 44565357
2-[(2,5-dichlorophenyl)sulfonylamino]-N-[2-(2-fluorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 43017438
4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide
CID 24647982
2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 55866835
2,5-dichloro-N-pentan-2-ylbenzenesulfonamide
CID 2886118
2,5-dichloro-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 788817
N-cyclopentyl-2-[(2,5-dichlorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide
CID 112803692
2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55585011
2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43091490
(2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906639
(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-N,N'-bis(2-methylpropyl)pentanediamide
CID 25199435

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide?
The IUPAC name of 2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide (CID 43019434) is 2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide?
The canonical SMILES for 2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide is CCCCCC(C)NC(=O)C(CCSC)NS(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide?
The InChIKey is QMNWRMAQWMGYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl2N2O3S2/c1-4-5-6-7-13(2)21-18(23)16(10-11-26-3)22-27(24,25)17-12-14(19)8-9-15(17)20/h8-9,12-13,16,22H,4-7,10-11H2,1-3H3,(H,21,23).
What are the key properties of 2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide?
2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide has a molecular weight of 455.47 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide is sourced from PubChem (CID 43019434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).