N-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide

C19H25NO4S2 — CID 124728851

IUPACN-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide
SMILESCC(C)[C@@H](CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)Cc1ccccc1
InChIInChI=1S/C19H25NO4S2/c1-15(2)17(13-16-7-5-4-6-8-16)14-20-26(23,24)19-11-9-18(10-12-19)25(3,21)22/h4-12,15,17,20H,13-14H2,1-3H3/t17-/m1/s1
InChIKeyFLWJJAQKJOWVJK-QGZVFWFLSA-N
MW395.55 g/mol
LogP2.88
Rot. Bonds8

About N-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide

N-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 124728851) has the molecular formula C19H25NO4S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID124728851
Molecular FormulaC19H25NO4S2
Molecular Weight395.55 g/mol
Exact Mass395.12
IUPAC NameN-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide
SMILESCC(C)[C@@H](CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)Cc1ccccc1
InChIInChI=1S/C19H25NO4S2/c1-15(2)17(13-16-7-5-4-6-8-16)14-20-26(23,24)19-11-9-18(10-12-19)25(3,21)22/h4-12,15,17,20H,13-14H2,1-3H3/t17-/m1/s1
InChIKeyFLWJJAQKJOWVJK-QGZVFWFLSA-N
XLogP2.88
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-benzyl-3-methylbutyl)methanesulfonamide
CID 91651363
N-[(2S)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide
CID 124864282
N-[(2R)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide
CID 124864281
N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 166199176
N-[2-(diethylamino)propyl]-4-methylsulfonylbenzenesulfonamide
CID 42960034
(2-benzyl-3-methylbutyl)benzene
CID 22277918
1-(4-methylsulfonylphenyl)-2-phenylethanol
CID 19073233
N-methyl-2-(4-methylsulfonylphenyl)-1-phenylethanamine
CID 63199908
1-[(4-methylsulfonylphenyl)methylamino]-3-phenylpropan-2-ol
CID 23060817
N-[2-(methylamino)propyl]benzenesulfonamide
CID 103512552
N-[(2S)-2-(chloroamino)-3-methylbutyl]benzenesulfonamide
CID 58821622
[1-(4-methylsulfonylphenyl)-2-phenylethyl]hydrazine
CID 105283057

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide (CID 124728851) is N-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide is CC(C)[C@@H](CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)Cc1ccccc1.
What is the InChIKey of N-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is FLWJJAQKJOWVJK-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25NO4S2/c1-15(2)17(13-16-7-5-4-6-8-16)14-20-26(23,24)19-11-9-18(10-12-19)25(3,21)22/h4-12,15,17,20H,13-14H2,1-3H3/t17-/m1/s1.
What are the key properties of N-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide?
N-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 395.55 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 124728851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).