N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide

C15H23NO4S2 — CID 110603003

IUPACN-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H23NO4S2/c1-12-5-6-13(2)15(10-12)22(19,20)16-8-3-4-14-7-9-21(17,18)11-14/h5-6,10,14,16H,3-4,7-9,11H2,1-2H3
InChIKeyBLAZLVNGJSYRLX-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.80
Rot. Bonds6

About N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide

N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 110603003) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide
PubChem CID110603003
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H23NO4S2/c1-12-5-6-13(2)15(10-12)22(19,20)16-8-3-4-14-7-9-21(17,18)11-14/h5-6,10,14,16H,3-4,7-9,11H2,1-2H3
InChIKeyBLAZLVNGJSYRLX-UHFFFAOYSA-N
XLogP1.80
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethoxybenzenesulfonamide
CID 110603011
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110723011
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 47171265
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 61127648
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 110419004
N-butyl-2,5-dimethylbenzenesulfonamide
CID 2414109
2,5-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623443
3-(1,1-dioxothiolan-3-yl)-N-(propan-2-ylsulfamoyl)propan-1-amine
CID 110610699
N-decyl-2,5-dimethylbenzenesulfonamide
CID 19681411
2,5-dimethyl-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119965080
2,5-dimethyl-N-undecylbenzenesulfonamide
CID 19681448
N-[3-(ethylamino)propyl]-2,5-dimethylbenzenesulfonamide
CID 43606579

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide (CID 110603003) is N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCCCC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is BLAZLVNGJSYRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-12-5-6-13(2)15(10-12)22(19,20)16-8-3-4-14-7-9-21(17,18)11-14/h5-6,10,14,16H,3-4,7-9,11H2,1-2H3.
What are the key properties of N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide?
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 345.49 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 110603003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).