N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]butane-1-sulfonamide

C17H23NO4S3 — CID 9181104

IUPACN-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC[C@H](c1ccc(C)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C17H23NO4S3/c1-3-4-12-24(19,20)18-13-16(15-9-7-14(2)8-10-15)25(21,22)17-6-5-11-23-17/h5-11,16,18H,3-4,12-13H2,1-2H3/t16-/m1/s1
InChIKeyXTIOWWNMJSDXIS-MRXNPFEDSA-N
MW401.58 g/mol
LogP3.29
Rot. Bonds9

About N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]butane-1-sulfonamide

N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]butane-1-sulfonamide (PubChem CID 9181104) has the molecular formula C17H23NO4S3 and a molecular weight of 401.58 g/mol. Its IUPAC name is N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]butane-1-sulfonamide
PubChem CID9181104
Molecular FormulaC17H23NO4S3
Molecular Weight401.58 g/mol
Exact Mass401.08
IUPAC NameN-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC[C@H](c1ccc(C)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C17H23NO4S3/c1-3-4-12-24(19,20)18-13-16(15-9-7-14(2)8-10-15)25(21,22)17-6-5-11-23-17/h5-11,16,18H,3-4,12-13H2,1-2H3/t16-/m1/s1
InChIKeyXTIOWWNMJSDXIS-MRXNPFEDSA-N
XLogP3.29
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]propane-1-sulfonamide
CID 44649356
N'-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N-propyloxamide
CID 9181718
N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9181107
N-(ethylsulfamoyl)-2-phenyl-2-thiophen-2-ylsulfonylethanamine
CID 110605719
N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]methanesulfonamide
CID 44649354
N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide
CID 9181738
N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]ethanesulfonamide
CID 9151636
N-[(2R)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide
CID 9154520
3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9181313
4-methyl-N-(2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl)benzenesulfonamide
CID 20995693
4-methyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]benzenesulfonamide
CID 40903607
3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9181348

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]butane-1-sulfonamide?
The IUPAC name of N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]butane-1-sulfonamide (CID 9181104) is N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]butane-1-sulfonamide.
What is the SMILES notation for N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]butane-1-sulfonamide?
The canonical SMILES for N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]butane-1-sulfonamide is CCCCS(=O)(=O)NC[C@H](c1ccc(C)cc1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]butane-1-sulfonamide?
The InChIKey is XTIOWWNMJSDXIS-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23NO4S3/c1-3-4-12-24(19,20)18-13-16(15-9-7-14(2)8-10-15)25(21,22)17-6-5-11-23-17/h5-11,16,18H,3-4,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]butane-1-sulfonamide?
N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]butane-1-sulfonamide has a molecular weight of 401.58 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]butane-1-sulfonamide is sourced from PubChem (CID 9181104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).