2-[3-(4-aminoanilino)propylsulfonyl]ethanol

C11H18N2O3S — CID 18927034

IUPAC2-[3-(4-aminoanilino)propylsulfonyl]ethanol
SMILESNc1ccc(NCCCS(=O)(=O)CCO)cc1
InChIInChI=1S/C11H18N2O3S/c12-10-2-4-11(5-3-10)13-6-1-8-17(15,16)9-7-14/h2-5,13-14H,1,6-9,12H2
InChIKeyJJWIKLJMGSTRJR-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.48
Rot. Bonds7

About 2-[3-(4-aminoanilino)propylsulfonyl]ethanol

2-[3-(4-aminoanilino)propylsulfonyl]ethanol (PubChem CID 18927034) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-[3-(4-aminoanilino)propylsulfonyl]ethanol.

Molecular Properties

Compound Name2-[3-(4-aminoanilino)propylsulfonyl]ethanol
PubChem CID18927034
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-[3-(4-aminoanilino)propylsulfonyl]ethanol
SMILESNc1ccc(NCCCS(=O)(=O)CCO)cc1
InChIInChI=1S/C11H18N2O3S/c12-10-2-4-11(5-3-10)13-6-1-8-17(15,16)9-7-14/h2-5,13-14H,1,6-9,12H2
InChIKeyJJWIKLJMGSTRJR-UHFFFAOYSA-N
XLogP0.48
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine
CID 58586711
2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol
CID 121356188
4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine
CID 139472179
4-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 23104459
4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid
CID 19078111
4-[4-(butylamino)phenyl]sulfonylaniline
CID 73012667
4-(4-aminoanilino)-1-(4-aminophenyl)butan-1-one
CID 58212344
2-(3-anilinopropylsulfonyl)acetamide
CID 114231941
4-N-[3-[4-(ethylamino)anilino]propyl]benzene-1,4-diamine
CID 163689454
(4-aminoanilino)methanesulfonic acid
CID 12631177
4-N-(6-aminohexyl)benzene-1,4-diamine
CID 150601904
4-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,4-diamine
CID 106036365

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminoanilino)propylsulfonyl]ethanol?
The IUPAC name of 2-[3-(4-aminoanilino)propylsulfonyl]ethanol (CID 18927034) is 2-[3-(4-aminoanilino)propylsulfonyl]ethanol.
What is the SMILES notation for 2-[3-(4-aminoanilino)propylsulfonyl]ethanol?
The canonical SMILES for 2-[3-(4-aminoanilino)propylsulfonyl]ethanol is Nc1ccc(NCCCS(=O)(=O)CCO)cc1.
What is the InChIKey of 2-[3-(4-aminoanilino)propylsulfonyl]ethanol?
The InChIKey is JJWIKLJMGSTRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c12-10-2-4-11(5-3-10)13-6-1-8-17(15,16)9-7-14/h2-5,13-14H,1,6-9,12H2.
What are the key properties of 2-[3-(4-aminoanilino)propylsulfonyl]ethanol?
2-[3-(4-aminoanilino)propylsulfonyl]ethanol has a molecular weight of 258.34 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminoanilino)propylsulfonyl]ethanol is sourced from PubChem (CID 18927034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).