3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide

C19H24N2O5S2 — CID 70000228

IUPAC3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide
SMILESCN(C)CCNC(=O)c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O
InChIInChI=1S/C19H24N2O5S2/c1-21(2)12-11-20-19(22)15-9-6-10-16-18(15)17(13-27(16,23)24)28(25,26)14-7-4-3-5-8-14/h3-10,17,23-24H,11-13H2,1-2H3,(H,20,22)
InChIKeyTXRIVZKVPNQGKI-UHFFFAOYSA-N
MW424.54 g/mol
LogP2.62
Rot. Bonds6

About 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide

3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide (PubChem CID 70000228) has the molecular formula C19H24N2O5S2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide
PubChem CID70000228
Molecular FormulaC19H24N2O5S2
Molecular Weight424.54 g/mol
Exact Mass424.11
IUPAC Name3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide
SMILESCN(C)CCNC(=O)c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O
InChIInChI=1S/C19H24N2O5S2/c1-21(2)12-11-20-19(22)15-9-6-10-16-18(15)17(13-27(16,23)24)28(25,26)14-7-4-3-5-8-14/h3-10,17,23-24H,11-13H2,1-2H3,(H,20,22)
InChIKeyTXRIVZKVPNQGKI-UHFFFAOYSA-N
XLogP2.62
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide
CID 22092065
3-(benzenesulfonyl)-N-[(3-methylphenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide
CID 22092212
2-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]acetic acid
CID 114199769
N-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 21005964
3-(diethylsulfamoyl)-N-[2-(dimethylamino)ethyl]benzamide
CID 2196169
2-[2-(dimethylamino)ethylcarbamoyl]-6-phenylbenzoic acid
CID 123504584
N-[2-(dimethylamino)ethyl]-2-(2-phenylethyl)benzamide
CID 71396924
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(dimethylamino)ethyl]benzamide
CID 19257278
N-[2-(dimethylamino)ethyl]-3-morpholin-4-ylsulfonylbenzamide
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N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 17249262
2-[(4-bromophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]benzamide
CID 2347642
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide (CID 70000228) is 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide is CN(C)CCNC(=O)c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O.
What is the InChIKey of 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide?
The InChIKey is TXRIVZKVPNQGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S2/c1-21(2)12-11-20-19(22)15-9-6-10-16-18(15)17(13-27(16,23)24)28(25,26)14-7-4-3-5-8-14/h3-10,17,23-24H,11-13H2,1-2H3,(H,20,22).
What are the key properties of 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide?
3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide has a molecular weight of 424.54 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 70000228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).