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

C16H25NO4S2 — CID 7260448

IUPACN-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
SMILESCCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H25NO4S2/c1-4-5-9-17(15-8-10-22(18,19)12-15)23(20,21)16-7-6-13(2)14(3)11-16/h6-7,11,15H,4-5,8-10,12H2,1-3H3/t15-/m0/s1
InChIKeyFCUCCEHZTPMQMI-HNNXBMFYSA-N
MW359.51 g/mol
LogP2.28
Rot. Bonds6

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

N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide (PubChem CID 7260448) has the molecular formula C16H25NO4S2 and a molecular weight of 359.51 g/mol. Its IUPAC name is N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
PubChem CID7260448
Molecular FormulaC16H25NO4S2
Molecular Weight359.51 g/mol
Exact Mass359.12
IUPAC NameN-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
SMILESCCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H25NO4S2/c1-4-5-9-17(15-8-10-22(18,19)12-15)23(20,21)16-7-6-13(2)14(3)11-16/h6-7,11,15H,4-5,8-10,12H2,1-3H3/t15-/m0/s1
InChIKeyFCUCCEHZTPMQMI-HNNXBMFYSA-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-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide with MolForge

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Related Compounds

N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 7260447
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 7260446
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide
CID 7452405
N-butyl-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 7275916
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 129375077
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
CID 129370557
N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 129370560
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 52541859
3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid
CID 129360457
N-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethoxy)-3-methyl-N-propylbenzenesulfonamide
CID 55639384
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]methanesulfonamide
CID 7260297
3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide
CID 61112985

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide (CID 7260448) is N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide is CCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is FCUCCEHZTPMQMI-HNNXBMFYSA-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)14(3)11-16/h6-7,11,15H,4-5,8-10,12H2,1-3H3/t15-/m0/s1.
What are the key properties of N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide?
N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-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-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 7260448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).