N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide

C17H18FNO3S3 — CID 26581865

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1ccc(F)cc1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18FNO3S3/c18-13-3-5-15(6-4-13)24-11-17(20)19(10-16-2-1-8-23-16)14-7-9-25(21,22)12-14/h1-6,8,14H,7,9-12H2/t14-/m0/s1
InChIKeyYJQSAZHKDIJFHW-AWEZNQCLSA-N
MW399.53 g/mol
LogP3.20
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 26581865) has the molecular formula C17H18FNO3S3 and a molecular weight of 399.53 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID26581865
Molecular FormulaC17H18FNO3S3
Molecular Weight399.53 g/mol
Exact Mass399.04
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1ccc(F)cc1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18FNO3S3/c18-13-3-5-15(6-4-13)24-11-17(20)19(10-16-2-1-8-23-16)14-7-9-25(21,22)12-14/h1-6,8,14H,7,9-12H2/t14-/m0/s1
InChIKeyYJQSAZHKDIJFHW-AWEZNQCLSA-N
XLogP3.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-[(thiophen-2-yl)methyl]acetamide
CID 4962388
1-(2-fluorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 2999598
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 16325898
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(3-fluorobenzyl)thiophene-2-carboxamide
CID 16438109
(2E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 5899069
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-fluorobenzyl)thiophene-2-carboxamide
CID 2992282
1-(benzenesulfonyl)-N-(thiophen-2-ylmethyl)cyclopent-3-ene-1-carboxamide
CID 24816516
N-(1,1-dioxidotetrahydrothiophen-3-yl)-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 3292966
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 3970960
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 4786049
(2E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 5904838
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 16300670

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 26581865) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide is O=C(CSc1ccc(F)cc1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is YJQSAZHKDIJFHW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18FNO3S3/c18-13-3-5-15(6-4-13)24-11-17(20)19(10-16-2-1-8-23-16)14-7-9-25(21,22)12-14/h1-6,8,14H,7,9-12H2/t14-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 399.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 26581865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).