N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide

C11H16Cl2N2O2S — CID 43605726

IUPACN-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)NCCCN)c1Cl
InChIInChI=1S/C11H16Cl2N2O2S/c1-7-6-9(12)8(2)11(10(7)13)18(16,17)15-5-3-4-14/h6,15H,3-5,14H2,1-2H3
InChIKeyAYEXQQODJKJVQZ-UHFFFAOYSA-N
MW311.23 g/mol
LogP2.24
Rot. Bonds5

About N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide

N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide (PubChem CID 43605726) has the molecular formula C11H16Cl2N2O2S and a molecular weight of 311.23 g/mol. Its IUPAC name is N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide
PubChem CID43605726
Molecular FormulaC11H16Cl2N2O2S
Molecular Weight311.23 g/mol
Exact Mass310.03
IUPAC NameN-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)NCCCN)c1Cl
InChIInChI=1S/C11H16Cl2N2O2S/c1-7-6-9(12)8(2)11(10(7)13)18(16,17)15-5-3-4-14/h6,15H,3-5,14H2,1-2H3
InChIKeyAYEXQQODJKJVQZ-UHFFFAOYSA-N
XLogP2.24
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 52.24
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

3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43091501
2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide
CID 103875890
N-(3-aminopropyl)-3-chloro-4-methylbenzenesulfonamide;hydrochloride
CID 119962113
N-(1-aminobutan-2-yl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 65193954
N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 63886812
N-(3-aminopropyl)-2-chloro-4-fluoro-5-methylbenzenesulfonamide;hydrochloride
CID 119962035
2,5-dichloro-N-[(1-hydroxycyclopentyl)methyl]-3,6-dimethylbenzenesulfonamide
CID 65112969
N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 120583696
N-(2-aminoethyl)-2,5-dichloro-N,3,6-trimethylbenzenesulfonamide
CID 55104182
4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 81067188
lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate
CID 162685742
N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride
CID 120583236

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide (CID 43605726) is N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide is Cc1cc(Cl)c(C)c(S(=O)(=O)NCCCN)c1Cl.
What is the InChIKey of N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide?
The InChIKey is AYEXQQODJKJVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2N2O2S/c1-7-6-9(12)8(2)11(10(7)13)18(16,17)15-5-3-4-14/h6,15H,3-5,14H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide?
N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide has a molecular weight of 311.23 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 43605726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).