N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide

C15H27N3O2S — CID 106057582

IUPACN-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cccc(S(=O)(=O)NCC(C)(C)CN(C)C)c1
InChIInChI=1S/C15H27N3O2S/c1-15(2,12-18(4)5)11-17-21(19,20)14-8-6-7-13(9-14)10-16-3/h6-9,16-17H,10-12H2,1-5H3
InChIKeyDKLFZPXEKVPUIK-UHFFFAOYSA-N
MW313.47 g/mol
LogP1.27
Rot. Bonds8

About N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide

N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 106057582) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide
PubChem CID106057582
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cccc(S(=O)(=O)NCC(C)(C)CN(C)C)c1
InChIInChI=1S/C15H27N3O2S/c1-15(2,12-18(4)5)11-17-21(19,20)14-8-6-7-13(9-14)10-16-3/h6-9,16-17H,10-12H2,1-5H3
InChIKeyDKLFZPXEKVPUIK-UHFFFAOYSA-N
XLogP1.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 114138869
N-[[3-[[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]methyl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 16665710
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-phenylbenzenesulfonamide
CID 4993242
3-(methylaminomethyl)-N-(2-phenylethyl)benzenesulfonamide
CID 106060159
N-[2-[cyclopropyl(methyl)amino]ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 106062682
3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide
CID 103461066
4-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide chloride
CID 53350877
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(2-hydroxyethyl)benzenesulfonamide
CID 107442691
N-methyl-1-(3-methylsulfonylphenyl)methanamine
CID 58293040
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 106056406
4-[[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]benzoic acid
CID 29293310
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2,5-dimethylbenzenesulfonamide
CID 4790001

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide (CID 106057582) is N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide is CNCc1cccc(S(=O)(=O)NCC(C)(C)CN(C)C)c1.
What is the InChIKey of N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is DKLFZPXEKVPUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-15(2,12-18(4)5)11-17-21(19,20)14-8-6-7-13(9-14)10-16-3/h6-9,16-17H,10-12H2,1-5H3.
What are the key properties of N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide?
N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide has a molecular weight of 313.47 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106057582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).