N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide

C20H17NO5S2 — CID 9168936

IUPACN-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC[C@H](c1ccccc1)S(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17NO5S2/c22-20(15-8-9-16-17(11-15)26-13-25-16)21-12-18(14-5-2-1-3-6-14)28(23,24)19-7-4-10-27-19/h1-11,18H,12-13H2,(H,21,22)/t18-/m1/s1
InChIKeyLRMGSPLHRSUWLK-GOSISDBHSA-N
MW415.49 g/mol
LogP3.42
Rot. Bonds6

About N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide

N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 9168936) has the molecular formula C20H17NO5S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID9168936
Molecular FormulaC20H17NO5S2
Molecular Weight415.49 g/mol
Exact Mass415.05
IUPAC NameN-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC[C@H](c1ccccc1)S(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17NO5S2/c22-20(15-8-9-16-17(11-15)26-13-25-16)21-12-18(14-5-2-1-3-6-14)28(23,24)19-7-4-10-27-19/h1-11,18H,12-13H2,(H,21,22)/t18-/m1/s1
InChIKeyLRMGSPLHRSUWLK-GOSISDBHSA-N
XLogP3.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-phenyl-2-thiophen-2-ylsulfonylethyl)benzamide
CID 44649043
4-fluoro-N-(2-phenyl-2-thiophen-2-ylsulfonylethyl)benzamide
CID 44649058
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]furan-2-carboxamide
CID 9183705
3-chloro-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9169004
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide
CID 9183669
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 27555335
N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 92693454
3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9181348
N-(2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl)benzamide
CID 21001981
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 27555302
3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9181313
N-(2-phenyl-3-pyridin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide
CID 110361188

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide (CID 9168936) is N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide is O=C(NC[C@H](c1ccccc1)S(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LRMGSPLHRSUWLK-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17NO5S2/c22-20(15-8-9-16-17(11-15)26-13-25-16)21-12-18(14-5-2-1-3-6-14)28(23,24)19-7-4-10-27-19/h1-11,18H,12-13H2,(H,21,22)/t18-/m1/s1.
What are the key properties of N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide?
N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9168936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).