2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide

C12H21N3O4S2 — CID 62145409

IUPAC2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1N
InChIInChI=1S/C12H21N3O4S2/c1-15(2)8-4-7-14-21(18,19)12-9-10(20(3,16)17)5-6-11(12)13/h5-6,9,14H,4,7-8,13H2,1-3H3
InChIKeyIPIKFXXMRJWIER-UHFFFAOYSA-N
MW335.45 g/mol
LogP-0.10
Rot. Bonds7

About 2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide

2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide (PubChem CID 62145409) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide
PubChem CID62145409
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Name2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1N
InChIInChI=1S/C12H21N3O4S2/c1-15(2)8-4-7-14-21(18,19)12-9-10(20(3,16)17)5-6-11(12)13/h5-6,9,14H,4,7-8,13H2,1-3H3
InChIKeyIPIKFXXMRJWIER-UHFFFAOYSA-N
XLogP-0.10
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 54888653
2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide
CID 23322298
2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 23322297
2-amino-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 16782691
2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide
CID 62157894
N-[2-[(2-amino-5-methylsulfonylphenyl)sulfonylamino]ethyl]acetamide
CID 62146789
4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide
CID 81438619
2-amino-N-[2-(dimethylamino)ethyl]-5-fluorobenzenesulfonamide
CID 54888461
2-amino-N-[3-(dimethylamino)propyl]pyridine-4-sulfonamide
CID 62145237
5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79896277
3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
CID 134282662
3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 115328557

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide (CID 62145409) is 2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide is CN(C)CCCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1N.
What is the InChIKey of 2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide?
The InChIKey is IPIKFXXMRJWIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-15(2)8-4-7-14-21(18,19)12-9-10(20(3,16)17)5-6-11(12)13/h5-6,9,14H,4,7-8,13H2,1-3H3.
What are the key properties of 2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide?
2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide has a molecular weight of 335.45 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 62145409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).