N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide

C16H25NO4S2 — CID 129370557

IUPACN-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
SMILESCCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C16H25NO4S2/c1-4-5-9-17(15-8-10-22(18,19)12-15)23(20,21)16-7-6-13(2)11-14(16)3/h6-7,11,15H,4-5,8-10,12H2,1-3H3/t15-/m1/s1
InChIKeyJAFIMHFTDAJVDF-OAHLLOKOSA-N
MW359.51 g/mol
LogP2.28
Rot. Bonds6

About N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide

N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide (PubChem CID 129370557) has the molecular formula C16H25NO4S2 and a molecular weight of 359.51 g/mol. Its IUPAC name is N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
PubChem CID129370557
Molecular FormulaC16H25NO4S2
Molecular Weight359.51 g/mol
Exact Mass359.12
IUPAC NameN-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
SMILESCCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C16H25NO4S2/c1-4-5-9-17(15-8-10-22(18,19)12-15)23(20,21)16-7-6-13(2)11-14(16)3/h6-7,11,15H,4-5,8-10,12H2,1-3H3/t15-/m1/s1
InChIKeyJAFIMHFTDAJVDF-OAHLLOKOSA-N
XLogP2.28
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide with MolForge

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Related Compounds

N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide
CID 7452405
N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 129375071
N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 7260448
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 7260447
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,4-trimethylbenzenesulfonamide
CID 129370634
3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid
CID 129360457
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]methanesulfonamide
CID 7260297
N-butyl-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 7275916
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 55537846
4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 55689495
N-(azetidin-3-yl)-2,4-dimethyl-N-propylbenzenesulfonamide
CID 66214666
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43047631

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide (CID 129370557) is N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide is CCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is JAFIMHFTDAJVDF-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H25NO4S2/c1-4-5-9-17(15-8-10-22(18,19)12-15)23(20,21)16-7-6-13(2)11-14(16)3/h6-7,11,15H,4-5,8-10,12H2,1-3H3/t15-/m1/s1.
What are the key properties of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide?
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 359.51 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 129370557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).