3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide

C14H19ClN2O2S — CID 107091595

IUPAC3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CCC)S(=O)(=O)c1ccc(CNC)c(Cl)c1
InChIInChI=1S/C14H19ClN2O2S/c1-4-8-17(9-5-2)20(18,19)13-7-6-12(11-16-3)14(15)10-13/h1,6-7,10,16H,5,8-9,11H2,2-3H3
InChIKeyDHJTXNBRLJZZQT-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.09
Rot. Bonds7

About 3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide

3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide (PubChem CID 107091595) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide
PubChem CID107091595
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CCC)S(=O)(=O)c1ccc(CNC)c(Cl)c1
InChIInChI=1S/C14H19ClN2O2S/c1-4-8-17(9-5-2)20(18,19)13-7-6-12(11-16-3)14(15)10-13/h1,6-7,10,16H,5,8-9,11H2,2-3H3
InChIKeyDHJTXNBRLJZZQT-UHFFFAOYSA-N
XLogP2.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-ethyl-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 107091204
4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide
CID 82843671
3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 112686413
3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 107091514
3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 107091254
3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide
CID 78970246
3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide
CID 107091383
3-chloro-4-(methylaminomethyl)benzenesulfonamide
CID 107091359
methyl 2-[4-[propyl(prop-2-ynyl)sulfamoyl]phenyl]acetate
CID 78958953
3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide
CID 107091147
2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 107090209
3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide
CID 107091188

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide (CID 107091595) is 3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide is C#CCN(CCC)S(=O)(=O)c1ccc(CNC)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is DHJTXNBRLJZZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-4-8-17(9-5-2)20(18,19)13-7-6-12(11-16-3)14(15)10-13/h1,6-7,10,16H,5,8-9,11H2,2-3H3.
What are the key properties of 3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide?
3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 314.84 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 107091595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).