N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide

C17H23NO4S3 — CID 9162464

IUPACN-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H23NO4S3/c1-4-10-24(19,20)18-12-17(16-6-5-9-23-16)25(21,22)15-8-7-13(2)14(3)11-15/h5-9,11,17-18H,4,10,12H2,1-3H3/t17-/m1/s1
InChIKeyQFMPFUKMBKYIQN-QGZVFWFLSA-N
MW401.58 g/mol
LogP3.21
Rot. Bonds8

About N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide

N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide (PubChem CID 9162464) has the molecular formula C17H23NO4S3 and a molecular weight of 401.58 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide
PubChem CID9162464
Molecular FormulaC17H23NO4S3
Molecular Weight401.58 g/mol
Exact Mass401.08
IUPAC NameN-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H23NO4S3/c1-4-10-24(19,20)18-12-17(16-6-5-9-23-16)25(21,22)15-8-7-13(2)14(3)11-15/h5-9,11,17-18H,4,10,12H2,1-3H3/t17-/m1/s1
InChIKeyQFMPFUKMBKYIQN-QGZVFWFLSA-N
XLogP3.21
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]propane-1-sulfonamide
CID 9162389
N-[(2S)-2-(benzenesulfonyl)-2-thiophen-2-ylethyl]ethanesulfonamide
CID 7280102
N'-cyclopropyl-N-[(2S)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 9162725
N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]piperidine-1-carboxamide
CID 9162686
4-methyl-N-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 41193494
N-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]methanesulfonamide
CID 18574218
2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 41193478
N-[(2R)-2-(benzenesulfonyl)-2-thiophen-2-ylethyl]-2,5-dimethylbenzenesulfonamide
CID 41193427
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide
CID 41193669
4-fluoro-3-methyl-N-(2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl)benzenesulfonamide
CID 18574253
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-methylpropanamide
CID 20962872
4-fluoro-N-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 16829644

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide?
The IUPAC name of N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide (CID 9162464) is N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide?
The canonical SMILES for N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide is CCCS(=O)(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide?
The InChIKey is QFMPFUKMBKYIQN-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23NO4S3/c1-4-10-24(19,20)18-12-17(16-6-5-9-23-16)25(21,22)15-8-7-13(2)14(3)11-15/h5-9,11,17-18H,4,10,12H2,1-3H3/t17-/m1/s1.
What are the key properties of N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide?
N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide has a molecular weight of 401.58 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-thiophen-2-ylethyl]propane-1-sulfonamide is sourced from PubChem (CID 9162464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).