N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide

C11H18N2O2S — CID 60777976

IUPACN-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide
SMILESCc1cc(C)cc(S(=O)(=O)NCCCN)c1
InChIInChI=1S/C11H18N2O2S/c1-9-6-10(2)8-11(7-9)16(14,15)13-5-3-4-12/h6-8,13H,3-5,12H2,1-2H3
InChIKeyBNAXIIRHULMFPR-UHFFFAOYSA-N
MW242.34 g/mol
LogP0.93
Rot. Bonds5

About N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide

N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide (PubChem CID 60777976) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide
PubChem CID60777976
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC NameN-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide
SMILESCc1cc(C)cc(S(=O)(=O)NCCCN)c1
InChIInChI=1S/C11H18N2O2S/c1-9-6-10(2)8-11(7-9)16(14,15)13-5-3-4-12/h6-8,13H,3-5,12H2,1-2H3
InChIKeyBNAXIIRHULMFPR-UHFFFAOYSA-N
XLogP0.93
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-3-fluoro-5-methylbenzenesulfonamide;hydrochloride
CID 86780635
3-amino-5-methyl-N-pentylbenzenesulfonamide
CID 43256263
N-(2-aminoethyl)-3-bromo-5-methylbenzenesulfonamide
CID 120706185
N-(3-aminopropyl)-3,5-dichlorobenzenesulfonamide;hydrochloride
CID 119961978
N-(4-hydroxypentyl)-3,5-dimethylbenzenesulfonamide
CID 106125984
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid
CID 60640044
3-amino-N-[2-(methanesulfonamido)ethyl]-5-methylbenzenesulfonamide
CID 43545886
N-(3-aminopropyl)-3-chloro-4-methylbenzenesulfonamide;hydrochloride
CID 119962113
N-(3-aminopropyl)-4-ethylbenzenesulfonamide
CID 28754062
N-butyl-3-(1,1-difluoroethyl)-5-methylbenzenesulfonamide
CID 154552104
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide (CID 60777976) is N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide is Cc1cc(C)cc(S(=O)(=O)NCCCN)c1.
What is the InChIKey of N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide?
The InChIKey is BNAXIIRHULMFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-9-6-10(2)8-11(7-9)16(14,15)13-5-3-4-12/h6-8,13H,3-5,12H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide?
N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide has a molecular weight of 242.34 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 60777976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).