4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide

C11H18N2O4S — CID 82901321

IUPAC4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N)c(OCCCO)c1
InChIInChI=1S/C11H18N2O4S/c1-13(2)18(15,16)9-4-5-10(12)11(8-9)17-7-3-6-14/h4-5,8,14H,3,6-7,12H2,1-2H3
InChIKeyYYIXBTDQOLVOQL-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.28
Rot. Bonds6

About 4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide

4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide (PubChem CID 82901321) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide
PubChem CID82901321
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N)c(OCCCO)c1
InChIInChI=1S/C11H18N2O4S/c1-13(2)18(15,16)9-4-5-10(12)11(8-9)17-7-3-6-14/h4-5,8,14H,3,6-7,12H2,1-2H3
InChIKeyYYIXBTDQOLVOQL-UHFFFAOYSA-N
XLogP0.28
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.28
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-3-heptoxy-N,N-dimethylbenzenesulfonamide
CID 82902494
4-amino-3-hexoxy-N,N-dimethylbenzenesulfonamide
CID 82901534
4-amino-3-(cyclopropylmethoxy)-N,N-dimethylbenzenesulfonamide
CID 82900891
3-amino-4-hexadecoxy-N,N-dimethylbenzenesulfonamide
CID 3578870
3-[2-amino-5-(dimethylamino)phenoxy]propan-1-ol
CID 79588900
4-amino-3-(3-hydroxypropylsulfanyl)-N,N-dimethylbenzenesulfonamide
CID 82900541
3-amino-4-(2-ethoxyethoxy)-N,N-dimethylbenzenesulfonamide
CID 43341134
4-amino-3-(2-hydroxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 82899068
4-amino-3-(3-hydroxypropoxy)benzamide
CID 63356843
4-amino-3-[2-[di(propan-2-yl)amino]ethoxy]benzenesulfonamide
CID 82898329
4-amino-3-hydroxy-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 3024163
4-ethylsulfonyl-2-propoxyaniline
CID 63670906

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide (CID 82901321) is 4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N)c(OCCCO)c1.
What is the InChIKey of 4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide?
The InChIKey is YYIXBTDQOLVOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-13(2)18(15,16)9-4-5-10(12)11(8-9)17-7-3-6-14/h4-5,8,14H,3,6-7,12H2,1-2H3.
What are the key properties of 4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide?
4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide has a molecular weight of 274.34 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 82901321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).