N-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide

C15H27N3O2S — CID 107962486

IUPACN-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCC(C)NCc1ccccc1S(=O)(=O)NCCCN(C)C
InChIInChI=1S/C15H27N3O2S/c1-13(2)16-12-14-8-5-6-9-15(14)21(19,20)17-10-7-11-18(3)4/h5-6,8-9,13,16-17H,7,10-12H2,1-4H3
InChIKeyKMUKMCZEPJPPAR-UHFFFAOYSA-N
MW313.47 g/mol
LogP1.41
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide

N-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide (PubChem CID 107962486) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide
PubChem CID107962486
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC NameN-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCC(C)NCc1ccccc1S(=O)(=O)NCCCN(C)C
InChIInChI=1S/C15H27N3O2S/c1-13(2)16-12-14-8-5-6-9-15(14)21(19,20)17-10-7-11-18(3)4/h5-6,8-9,13,16-17H,7,10-12H2,1-4H3
InChIKeyKMUKMCZEPJPPAR-UHFFFAOYSA-N
XLogP1.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106032301
N-[3-(dimethylamino)propyl]-2-hydroxybenzenesulfonamide
CID 81242201
N-(2,2-difluoroethyl)-2-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 115409112
2-amino-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 16782691
N-pentan-3-yl-2-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106031977
N-(1-methylsulfanylpropan-2-yl)-2-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106079555
3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
CID 134282662
3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide
CID 106051784
2-(aminomethyl)-N-[3-(diethylamino)propyl]benzenesulfonamide
CID 16788421
N-[4-(dimethylamino)butyl]-4-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide
CID 106051706
2-(ethylaminomethyl)-N-(3-propoxypropyl)benzenesulfonamide
CID 106074176
N-(2-methylcyclopentyl)-2-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106064198

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide (CID 107962486) is N-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide is CC(C)NCc1ccccc1S(=O)(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide?
The InChIKey is KMUKMCZEPJPPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-13(2)16-12-14-8-5-6-9-15(14)21(19,20)17-10-7-11-18(3)4/h5-6,8-9,13,16-17H,7,10-12H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide?
N-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide has a molecular weight of 313.47 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[(propan-2-ylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 107962486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).