2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide

C16H19FN2O3S3 — CID 4786049

IUPAC2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCc1cccs1
InChIInChI=1S/C16H19FN2O3S3/c1-23-10-8-14(16(20)18-11-12-5-4-9-24-12)19-25(21,22)15-7-3-2-6-13(15)17/h2-7,9,14,19H,8,10-11H2,1H3,(H,18,20)
InChIKeyCXKFLRKKPCBNTQ-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.60
Rot. Bonds9

About 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide

2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 4786049) has the molecular formula C16H19FN2O3S3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
PubChem CID4786049
Molecular FormulaC16H19FN2O3S3
Molecular Weight402.54 g/mol
Exact Mass402.05
IUPAC Name2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCc1cccs1
InChIInChI=1S/C16H19FN2O3S3/c1-23-10-8-14(16(20)18-11-12-5-4-9-24-12)19-25(21,22)15-7-3-2-6-13(15)17/h2-7,9,14,19H,8,10-11H2,1H3,(H,18,20)
InChIKeyCXKFLRKKPCBNTQ-UHFFFAOYSA-N
XLogP2.60
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N~1~-benzyl-N~1~-methyl-N~2~-(thien-2-ylsulfonyl)valinamide
CID 6619218
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CID 655038
1-(2-fluorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 2999598
N-(tert-Butylcarbamoyl-methyl)-N-thiophen-2-ylmethyl-2-(toluene-4-sulfonylamino)-acetamide
CID 3206927
4-fluoro-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 3242269
N~1~-(thien-2-ylmethyl)-N~2~-(thien-2-ylsulfonyl)methioninamide
CID 3244465
1-(2-fluorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 4882031
N-[(4-Methylphenyl)methyl]-4-(methylsulfanyl)-2-(thiophene-2-sulfonamido)butanamide
CID 9551096
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 16325898
N1-(thiophen-2-ylmethyl)-N2-((1-tosylpyrrolidin-2-yl)methyl)oxalamide
CID 16829862
N1-benzyl-N2-((1-(thiophen-2-ylsulfonyl)pyrrolidin-2-yl)methyl)oxalamide
CID 16829959
N1-(4-methylbenzyl)-N2-((1-(thiophen-2-ylsulfonyl)pyrrolidin-2-yl)methyl)oxalamide
CID 16829960

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide (CID 4786049) is 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide is CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCc1cccs1.
What is the InChIKey of 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is CXKFLRKKPCBNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3S3/c1-23-10-8-14(16(20)18-11-12-5-4-9-24-12)19-25(21,22)15-7-3-2-6-13(15)17/h2-7,9,14,19H,8,10-11H2,1H3,(H,18,20).
What are the key properties of 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide?
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 402.54 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 4786049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).