3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide

C12H20N2O5S2 — CID 106341917

IUPAC3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
SMILESCC(O)c1cccc(S(=O)(=O)NCCCNS(C)(=O)=O)c1
InChIInChI=1S/C12H20N2O5S2/c1-10(15)11-5-3-6-12(9-11)21(18,19)14-8-4-7-13-20(2,16)17/h3,5-6,9-10,13-15H,4,7-8H2,1-2H3
InChIKeyLQYUHZZEKGGFBU-UHFFFAOYSA-N
MW336.44 g/mol
LogP-0.04
Rot. Bonds8

About 3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide

3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide (PubChem CID 106341917) has the molecular formula C12H20N2O5S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
PubChem CID106341917
Molecular FormulaC12H20N2O5S2
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC Name3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
SMILESCC(O)c1cccc(S(=O)(=O)NCCCNS(C)(=O)=O)c1
InChIInChI=1S/C12H20N2O5S2/c1-10(15)11-5-3-6-12(9-11)21(18,19)14-8-4-7-13-20(2,16)17/h3,5-6,9-10,13-15H,4,7-8H2,1-2H3
InChIKeyLQYUHZZEKGGFBU-UHFFFAOYSA-N
XLogP-0.04
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-hydroxyethyl)-N-pentylbenzenesulfonamide
CID 43507340
3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63960305
3-hydroxy-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106340026
4-(1-hydroxyethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43546344
3-(aminomethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106335796
3-(1-aminoethyl)-N-octylbenzenesulfonamide
CID 115569030
3-(1-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 62057681
3-(1-hydroxyethyl)-N-(1-phenylethyl)benzenesulfonamide
CID 43507304
N-heptan-2-yl-3-(1-hydroxyethyl)benzenesulfonamide
CID 61466426
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63957668
3-(1-hydroxyethyl)-N-(4-iodophenyl)benzenesulfonamide
CID 43507196

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide?
The IUPAC name of 3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide (CID 106341917) is 3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide.
What is the SMILES notation for 3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide?
The canonical SMILES for 3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide is CC(O)c1cccc(S(=O)(=O)NCCCNS(C)(=O)=O)c1.
What is the InChIKey of 3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide?
The InChIKey is LQYUHZZEKGGFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S2/c1-10(15)11-5-3-6-12(9-11)21(18,19)14-8-4-7-13-20(2,16)17/h3,5-6,9-10,13-15H,4,7-8H2,1-2H3.
What are the key properties of 3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide?
3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide has a molecular weight of 336.44 g/mol, XLogP of -0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide is sourced from PubChem (CID 106341917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).