N-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide

C16H25NO3S2 — CID 86943964

IUPACN-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide
SMILESCCC(Sc1ccccc1)C(=O)NS(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C16H25NO3S2/c1-5-14(21-13-9-7-6-8-10-13)15(18)17-22(19,20)12-11-16(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,17,18)
InChIKeyBPZSMLNQUDJZPA-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.44
Rot. Bonds7

About N-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide

N-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide (PubChem CID 86943964) has the molecular formula C16H25NO3S2 and a molecular weight of 343.51 g/mol. Its IUPAC name is N-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide
PubChem CID86943964
Molecular FormulaC16H25NO3S2
Molecular Weight343.51 g/mol
Exact Mass343.13
IUPAC NameN-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide
SMILESCCC(Sc1ccccc1)C(=O)NS(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C16H25NO3S2/c1-5-14(21-13-9-7-6-8-10-13)15(18)17-22(19,20)12-11-16(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,17,18)
InChIKeyBPZSMLNQUDJZPA-UHFFFAOYSA-N
XLogP3.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,3-dimethylbutylsulfonyl)-2,2-diphenylacetamide
CID 86943976
N-(2-amino-2-methylpropyl)-2-phenylsulfanylbutanamide
CID 119628134
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
(2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid
CID 119942887
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
N-(3,3-dimethylbutylsulfonyl)-4-methyl-3-phenylpentanamide
CID 86943979
(2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide
CID 95354875
N-[3-(methylamino)propyl]-2-phenylsulfanylbutanamide;hydrochloride
CID 119431776
2-methylidene-3-phenylsulfanylpentanoic acid
CID 175127890
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide
CID 120947547
N-[3,5-bis(hydroxymethyl)phenyl]-2-phenylsulfanylbutanamide
CID 126839834
N-(5-methyl-2-pyridinyl)-2-phenylsulfanylbutanamide
CID 23801442

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide?
The IUPAC name of N-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide (CID 86943964) is N-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide.
What is the SMILES notation for N-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide?
The canonical SMILES for N-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide is CCC(Sc1ccccc1)C(=O)NS(=O)(=O)CCC(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide?
The InChIKey is BPZSMLNQUDJZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S2/c1-5-14(21-13-9-7-6-8-10-13)15(18)17-22(19,20)12-11-16(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,17,18).
What are the key properties of N-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide?
N-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide has a molecular weight of 343.51 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide is sourced from PubChem (CID 86943964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).