N-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide

C12H20N2O2S — CID 55033374

IUPACN-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NC(C)CCN)c1
InChIInChI=1S/C12H20N2O2S/c1-9-4-5-10(2)12(8-9)17(15,16)14-11(3)6-7-13/h4-5,8,11,14H,6-7,13H2,1-3H3
InChIKeyHOOQWOBDEMNZRZ-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.32
Rot. Bonds5

About N-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide

N-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide (PubChem CID 55033374) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide
PubChem CID55033374
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC NameN-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NC(C)CCN)c1
InChIInChI=1S/C12H20N2O2S/c1-9-4-5-10(2)12(8-9)17(15,16)14-11(3)6-7-13/h4-5,8,11,14H,6-7,13H2,1-3H3
InChIKeyHOOQWOBDEMNZRZ-UHFFFAOYSA-N
XLogP1.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 39086779
2,5-dimethyl-N-[(2R)-4-phenylbutan-2-yl]benzenesulfonamide
CID 7777692
N-(2,4-dimethylpentan-3-yl)-2,5-dimethylbenzenesulfonamide
CID 53289057
5-amino-2-methyl-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 43576401
2,5-dimethyl-N-[(2S)-1-phenoxypropan-2-yl]benzenesulfonamide
CID 95119287
N-(1-chloropropan-2-yl)-2,4-dimethylbenzenesulfonamide
CID 65031366
N-(4-chlorobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 83178892
N-[1-(3-methoxyphenyl)propan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 86943047
N-(1-aminopropan-2-yl)-2-chloro-4-methylbenzenesulfonamide
CID 63732403
N-[(2R)-1-aminopropan-2-yl]-2-bromo-4-methylbenzenesulfonamide
CID 104873294
2-amino-4-methyl-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 61110431
N-(1-amino-2-methylpropan-2-yl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 119975791

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide (CID 55033374) is N-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NC(C)CCN)c1.
What is the InChIKey of N-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide?
The InChIKey is HOOQWOBDEMNZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-9-4-5-10(2)12(8-9)17(15,16)14-11(3)6-7-13/h4-5,8,11,14H,6-7,13H2,1-3H3.
What are the key properties of N-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide?
N-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide has a molecular weight of 256.37 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 55033374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).