N-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide

C14H23NO5S2 — CID 55559217

IUPACN-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide
SMILESCCCCOCCCNS(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C14H23NO5S2/c1-3-4-11-20-12-7-10-15-22(18,19)14-9-6-5-8-13(14)21(2,16)17/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3
InChIKeyYPJMOTXCVYGSSI-UHFFFAOYSA-N
MW349.47 g/mol
LogP1.58
Rot. Bonds10

About N-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide

N-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide (PubChem CID 55559217) has the molecular formula C14H23NO5S2 and a molecular weight of 349.47 g/mol. Its IUPAC name is N-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide
PubChem CID55559217
Molecular FormulaC14H23NO5S2
Molecular Weight349.47 g/mol
Exact Mass349.10
IUPAC NameN-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide
SMILESCCCCOCCCNS(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C14H23NO5S2/c1-3-4-11-20-12-7-10-15-22(18,19)14-9-6-5-8-13(14)21(2,16)17/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3
InChIKeyYPJMOTXCVYGSSI-UHFFFAOYSA-N
XLogP1.58
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-hexoxypropyl)benzenesulfonamide
CID 58720589
2-(ethylaminomethyl)-N-(3-propoxypropyl)benzenesulfonamide
CID 106074176
methyl 2-(2-butoxyethylsulfamoyl)benzoate
CID 103833549
N-(3-ethoxypropyl)-2-methoxybenzenesulfonamide
CID 47104251
2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid
CID 82941000
N-(2-butoxyethyl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106017620
2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 47121896
2-[3-(2-aminoethoxy)propylamino]-N-propylbenzenesulfonamide
CID 106308340
N-(3-octoxypropyl)-1-phenylmethanesulfonamide
CID 19014106
N-[2-(4-methoxyphenyl)ethyl]-2-methylsulfonylbenzenesulfonamide
CID 55532187
2-bromo-N-[3-(2-chloroethoxy)propyl]benzenesulfonamide
CID 114171204
2-methylsulfonyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 78843443

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide (CID 55559217) is N-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide is CCCCOCCCNS(=O)(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of N-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide?
The InChIKey is YPJMOTXCVYGSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S2/c1-3-4-11-20-12-7-10-15-22(18,19)14-9-6-5-8-13(14)21(2,16)17/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3.
What are the key properties of N-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide?
N-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide has a molecular weight of 349.47 g/mol, XLogP of 1.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 55559217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).