N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methylsulfonylbenzenesulfonamide

C16H21NO4S3 — CID 55906610

IUPACN-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methylsulfonylbenzenesulfonamide
SMILESCC(C)(C)C(NS(=O)(=O)c1cccc(S(C)(=O)=O)c1)c1cccs1
InChIInChI=1S/C16H21NO4S3/c1-16(2,3)15(14-9-6-10-22-14)17-24(20,21)13-8-5-7-12(11-13)23(4,18)19/h5-11,15,17H,1-4H3
InChIKeyCKTUNEPCTYYCAJ-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.22
Rot. Bonds5

About N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methylsulfonylbenzenesulfonamide

N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methylsulfonylbenzenesulfonamide (PubChem CID 55906610) has the molecular formula C16H21NO4S3 and a molecular weight of 387.55 g/mol. Its IUPAC name is N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methylsulfonylbenzenesulfonamide
PubChem CID55906610
Molecular FormulaC16H21NO4S3
Molecular Weight387.55 g/mol
Exact Mass387.06
IUPAC NameN-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methylsulfonylbenzenesulfonamide
SMILESCC(C)(C)C(NS(=O)(=O)c1cccc(S(C)(=O)=O)c1)c1cccs1
InChIInChI=1S/C16H21NO4S3/c1-16(2,3)15(14-9-6-10-22-14)17-24(20,21)13-8-5-7-12(11-13)23(4,18)19/h5-11,15,17H,1-4H3
InChIKeyCKTUNEPCTYYCAJ-UHFFFAOYSA-N
XLogP3.22
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-thiophen-2-ylethyl]benzenesulfonamide
CID 1116511
3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47154675
N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]benzenesulfonamide
CID 38256287
2-(3-methylsulfonylphenyl)thiophene
CID 141164326
3-chloro-N-[(4-methylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide
CID 18279348
ethane;N-hydroxy-3-methylsulfonylbenzenesulfonamide
CID 144672810
N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
CID 47154529
2-amino-N-(2-methyl-1-thiophen-2-ylpropyl)pyridine-4-sulfonamide
CID 62157709
2-(methanesulfonamido)-2-thiophen-2-ylacetic acid
CID 79018787
2-(3-methylsulfonylanilino)-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41397075
3-methylsulfonyl-N-phenylbenzenesulfonamide
CID 6461889
[(3-methylsulfonylphenyl)sulfonylamino] 2,2-dimethylpropanoate
CID 53241260

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methylsulfonylbenzenesulfonamide (CID 55906610) is N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methylsulfonylbenzenesulfonamide is CC(C)(C)C(NS(=O)(=O)c1cccc(S(C)(=O)=O)c1)c1cccs1.
What is the InChIKey of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methylsulfonylbenzenesulfonamide?
The InChIKey is CKTUNEPCTYYCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S3/c1-16(2,3)15(14-9-6-10-22-14)17-24(20,21)13-8-5-7-12(11-13)23(4,18)19/h5-11,15,17H,1-4H3.
What are the key properties of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methylsulfonylbenzenesulfonamide?
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methylsulfonylbenzenesulfonamide has a molecular weight of 387.55 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 55906610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).