N-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide

C12H13NO5S2 — CID 10781630

IUPACN-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide
SMILESCC(=O)NC1=C(S(=O)(=O)c2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C12H13NO5S2/c1-9(14)13-11-7-19(15,16)8-12(11)20(17,18)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKeyMRYNOHRMIDIVEZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.24
Rot. Bonds3

About N-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide

N-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide (PubChem CID 10781630) has the molecular formula C12H13NO5S2 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide
PubChem CID10781630
Molecular FormulaC12H13NO5S2
Molecular Weight315.37 g/mol
Exact Mass315.02
IUPAC NameN-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide
SMILESCC(=O)NC1=C(S(=O)(=O)c2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C12H13NO5S2/c1-9(14)13-11-7-19(15,16)8-12(11)20(17,18)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKeyMRYNOHRMIDIVEZ-UHFFFAOYSA-N
XLogP0.24
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-dimethyl-3-(phenylsulfonyl)-2(1H)-pyridinone
CID 2766974
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-phenylsulfanylbutanamide
CID 2997922
2-(benzenesulfonyl)-N-propan-2-ylacetamide
CID 3324748
2-(Phenylsulfinyl)acetamide
CID 12335699
2-(benzenesulfonyl)-N-propylacetamide
CID 4683894
3-(Benzenesulfonyl)propanamide
CID 853565
2,4-Thiazolidinedione, 5-[(4-fluorophenyl)sulfonyl]-
CID 10516511
2-(Benzenesulfonyl)acetamide
CID 1810305
2-(benzenesulfonyl)-N-tert-butylacetamide
CID 851315
Acetamide, N-[1-methylene-2-(phenylthio)-2-propenyl]-
CID 10798920
2-[(Phenylsulfonyl)methylene]-4-thiazolidinone
CID 23906212
N-ethyl-2-(4-fluorophenyl)sulfonylacetamide
CID 60777161

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide?
The IUPAC name of N-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide (CID 10781630) is N-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide.
What is the SMILES notation for N-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide?
The canonical SMILES for N-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide is CC(=O)NC1=C(S(=O)(=O)c2ccccc2)CS(=O)(=O)C1.
What is the InChIKey of N-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide?
The InChIKey is MRYNOHRMIDIVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S2/c1-9(14)13-11-7-19(15,16)8-12(11)20(17,18)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14).
What are the key properties of N-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide?
N-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide has a molecular weight of 315.37 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzenesulfonyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]acetamide is sourced from PubChem (CID 10781630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).