4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide

C13H23N3O3S — CID 81438619

IUPAC4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCCCN(C)C)ccc1N
InChIInChI=1S/C13H23N3O3S/c1-16(2)9-5-4-8-15-20(17,18)11-6-7-12(14)13(10-11)19-3/h6-7,10,15H,4-5,8-9,14H2,1-3H3
InChIKeyBZUSJHATSFYPTO-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.90
Rot. Bonds8

About 4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide

4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide (PubChem CID 81438619) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide
PubChem CID81438619
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCCCN(C)C)ccc1N
InChIInChI=1S/C13H23N3O3S/c1-16(2)9-5-4-8-15-20(17,18)11-6-7-12(14)13(10-11)19-3/h6-7,10,15H,4-5,8-9,14H2,1-3H3
InChIKeyBZUSJHATSFYPTO-UHFFFAOYSA-N
XLogP0.90
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-amino-N-[3-(methanesulfonamido)propyl]-3-methoxybenzenesulfonamide
CID 106333246
4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106006616
3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide
CID 28718145
4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide
CID 81438222
4-amino-3-methoxy-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 81437876
3-amino-N-dodecyl-4-methoxybenzenesulfonamide
CID 3399543
2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide
CID 62145409
3-amino-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 107843502
4-amino-N-(cyclopropylmethyl)-3-methoxybenzenesulfonamide
CID 81438601
4-amino-3-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464967
4-amino-N-[2-(furan-2-yl)ethyl]-3-methoxybenzenesulfonamide
CID 81438347
2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide
CID 62157894

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide?
The IUPAC name of 4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide (CID 81438619) is 4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide?
The canonical SMILES for 4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCCCCN(C)C)ccc1N.
What is the InChIKey of 4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide?
The InChIKey is BZUSJHATSFYPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-16(2)9-5-4-8-15-20(17,18)11-6-7-12(14)13(10-11)19-3/h6-7,10,15H,4-5,8-9,14H2,1-3H3.
What are the key properties of 4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide?
4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide has a molecular weight of 301.41 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 81438619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).