4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide

C20H22N2O2S — CID 17428017

IUPAC4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)NCc2nccc3ccccc23)cc1
InChIInChI=1S/C20H22N2O2S/c1-3-15(2)16-8-10-18(11-9-16)25(23,24)22-14-20-19-7-5-4-6-17(19)12-13-21-20/h4-13,15,22H,3,14H2,1-2H3
InChIKeyNXCKWEDBRFSSGX-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.23
Rot. Bonds6

About 4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide

4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide (PubChem CID 17428017) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide
PubChem CID17428017
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)NCc2nccc3ccccc23)cc1
InChIInChI=1S/C20H22N2O2S/c1-3-15(2)16-8-10-18(11-9-16)25(23,24)22-14-20-19-7-5-4-6-17(19)12-13-21-20/h4-13,15,22H,3,14H2,1-2H3
InChIKeyNXCKWEDBRFSSGX-UHFFFAOYSA-N
XLogP4.23
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-[(2R)-butan-2-yl]benzenesulfonamide
CID 2566445
4-propan-2-yl-N-(quinolin-4-ylmethyl)benzenesulfonamide
CID 86042080
5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide
CID 17440973
4-butan-2-yl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 47093279
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297
N-(2-aminopropyl)-4-butan-2-ylbenzenesulfonamide
CID 63733152
4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide
CID 162435605
4-[(2R)-butan-2-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]benzenesulfonamide
CID 25357202
4-[(2S)-butan-2-yl]-N-[(S)-phenyl(pyridin-2-yl)methyl]benzenesulfonamide
CID 25357201
N-benzhydryl-4-butan-2-ylbenzenesulfonamide
CID 19681704
4-butan-2-yl-N-[2-(2-methoxyphenoxy)ethyl]benzenesulfonamide
CID 55352634
4-butan-2-ylbenzenesulfonyl chloride
CID 3776048

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide (CID 17428017) is 4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide is CCC(C)c1ccc(S(=O)(=O)NCc2nccc3ccccc23)cc1.
What is the InChIKey of 4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide?
The InChIKey is NXCKWEDBRFSSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-3-15(2)16-8-10-18(11-9-16)25(23,24)22-14-20-19-7-5-4-6-17(19)12-13-21-20/h4-13,15,22H,3,14H2,1-2H3.
What are the key properties of 4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide?
4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide has a molecular weight of 354.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 17428017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).