N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C19H19N3O4S2 — CID 55664497

IUPACN-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C1CN(S(=O)(=O)c2cccc(NC(=O)C3Cc4ccccc4S3)c2)CCN1
InChIInChI=1S/C19H19N3O4S2/c23-18-12-22(9-8-20-18)28(25,26)15-6-3-5-14(11-15)21-19(24)17-10-13-4-1-2-7-16(13)27-17/h1-7,11,17H,8-10,12H2,(H,20,23)(H,21,24)
InChIKeyRSKFFDIBBUTLHE-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.46
Rot. Bonds4

About N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 55664497) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID55664497
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC NameN-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C1CN(S(=O)(=O)c2cccc(NC(=O)C3Cc4ccccc4S3)c2)CCN1
InChIInChI=1S/C19H19N3O4S2/c23-18-12-22(9-8-20-18)28(25,26)15-6-3-5-14(11-15)21-19(24)17-10-13-4-1-2-7-16(13)27-17/h1-7,11,17H,8-10,12H2,(H,20,23)(H,21,24)
InChIKeyRSKFFDIBBUTLHE-UHFFFAOYSA-N
XLogP1.46
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 26002873
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 24592593
(2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide
CID 119283963
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide
CID 119713483
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931163
2-oxo-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-6-phenyl-1H-pyridine-3-carboxamide
CID 55762233
7-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]heptanamide;hydrochloride
CID 119713468
2-(diethylamino)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-phenylacetamide
CID 56540459
N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 55664739
2-(2-methoxyethylamino)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]acetamide;hydrochloride
CID 119713498
tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate
CID 55762447
1-(3-chlorophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]pyrazole-3-carboxamide
CID 55924131

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 55664497) is N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C1CN(S(=O)(=O)c2cccc(NC(=O)C3Cc4ccccc4S3)c2)CCN1.
What is the InChIKey of N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is RSKFFDIBBUTLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c23-18-12-22(9-8-20-18)28(25,26)15-6-3-5-14(11-15)21-19(24)17-10-13-4-1-2-7-16(13)27-17/h1-7,11,17H,8-10,12H2,(H,20,23)(H,21,24).
What are the key properties of N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55664497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).