3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide

C12H19ClN2O2S — CID 107091188

IUPAC3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1ccc(S(=O)(=O)N(C)C)cc1Cl
InChIInChI=1S/C12H19ClN2O2S/c1-4-7-14-9-10-5-6-11(8-12(10)13)18(16,17)15(2)3/h5-6,8,14H,4,7,9H2,1-3H3
InChIKeyFQBXOOCXBAZZAT-UHFFFAOYSA-N
MW290.82 g/mol
LogP2.09
Rot. Bonds6

About 3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide

3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide (PubChem CID 107091188) has the molecular formula C12H19ClN2O2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide
PubChem CID107091188
Molecular FormulaC12H19ClN2O2S
Molecular Weight290.82 g/mol
Exact Mass290.09
IUPAC Name3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1ccc(S(=O)(=O)N(C)C)cc1Cl
InChIInChI=1S/C12H19ClN2O2S/c1-4-7-14-9-10-5-6-11(8-12(10)13)18(16,17)15(2)3/h5-6,8,14H,4,7,9H2,1-3H3
InChIKeyFQBXOOCXBAZZAT-UHFFFAOYSA-N
XLogP2.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-methoxyethyl)-N-methyl-4-(propylaminomethyl)benzenesulfonamide
CID 107091387
3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107091282
3-chloro-N-ethyl-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 107091204
3-chloro-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)benzenesulfonamide
CID 107091207
3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 107091514
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 107091254
3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide
CID 107091147
3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline
CID 114064614
3-chloro-N-ethyl-N-propan-2-yl-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 107091216
3-chloro-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 697776
3-chloro-4-[(cyclopropylamino)methyl]-N-propylbenzenesulfonamide
CID 107091304

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide (CID 107091188) is 3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide is CCCNCc1ccc(S(=O)(=O)N(C)C)cc1Cl.
What is the InChIKey of 3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide?
The InChIKey is FQBXOOCXBAZZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2S/c1-4-7-14-9-10-5-6-11(8-12(10)13)18(16,17)15(2)3/h5-6,8,14H,4,7,9H2,1-3H3.
What are the key properties of 3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide?
3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide has a molecular weight of 290.82 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 107091188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).