3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide

C12H21N3O3S — CID 54993716

IUPAC3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide
SMILESCC(C)N(CCCO)c1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C12H21N3O3S/c1-9(2)15(6-3-7-16)12-5-4-10(8-11(12)13)19(14,17)18/h4-5,8-9,16H,3,6-7,13H2,1-2H3,(H2,14,17,18)
InChIKeyKTJRYHVJEOKSAN-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.51
Rot. Bonds6

About 3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide

3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide (PubChem CID 54993716) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide
PubChem CID54993716
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide
SMILESCC(C)N(CCCO)c1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C12H21N3O3S/c1-9(2)15(6-3-7-16)12-5-4-10(8-11(12)13)19(14,17)18/h4-5,8-9,16H,3,6-7,13H2,1-2H3,(H2,14,17,18)
InChIKeyKTJRYHVJEOKSAN-UHFFFAOYSA-N
XLogP0.51
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide
CID 61429947
3-(2-amino-4-bromo-5-fluoro-N-propan-2-ylanilino)propan-1-ol
CID 66109547
3-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzenesulfonamide
CID 54995094
3-(2-amino-N-methyl-4-sulfamoylanilino)-N,2-dimethylpropanamide
CID 106914323
3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid
CID 54994936
4-amino-3-[butan-2-yl(butyl)amino]benzenesulfonamide
CID 82907017
4-amino-3-(5-hydroxypentan-2-ylamino)benzenesulfonamide
CID 82898873
2-(2-amino-4-methylsulfonyl-N-propan-2-ylanilino)acetamide
CID 54989457
3-(4-methylsulfonyl-N-propan-2-ylanilino)propan-1-ol
CID 61145734
4-amino-3-[butan-2-yl(ethyl)amino]benzenesulfonamide
CID 82907155
3-amino-4-[cyclopropyl(methyl)amino]benzenesulfonamide
CID 43264692
3-(4-ethylsulfonyl-N-propan-2-ylanilino)propan-1-ol
CID 61146549

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide?
The IUPAC name of 3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide (CID 54993716) is 3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide is CC(C)N(CCCO)c1ccc(S(N)(=O)=O)cc1N.
What is the InChIKey of 3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide?
The InChIKey is KTJRYHVJEOKSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-9(2)15(6-3-7-16)12-5-4-10(8-11(12)13)19(14,17)18/h4-5,8-9,16H,3,6-7,13H2,1-2H3,(H2,14,17,18).
What are the key properties of 3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide?
3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide has a molecular weight of 287.38 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 54993716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).