2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide

C20H24N4O5S2 — CID 24553835

IUPAC2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NNC(=O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C20H24N4O5S2/c1-13-6-8-15(9-7-13)31(28,29)22-12-18(25)21-11-19(26)23-24-20(27)17-10-14-4-2-3-5-16(14)30-17/h6-10,22H,2-5,11-12H2,1H3,(H,21,25)(H,23,26)(H,24,27)
InChIKeyNJBAAELXDOCRDI-UHFFFAOYSA-N
MW464.57 g/mol
LogP0.79
Rot. Bonds7

About 2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide

2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide (PubChem CID 24553835) has the molecular formula C20H24N4O5S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide
PubChem CID24553835
Molecular FormulaC20H24N4O5S2
Molecular Weight464.57 g/mol
Exact Mass464.12
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NNC(=O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C20H24N4O5S2/c1-13-6-8-15(9-7-13)31(28,29)22-12-18(25)21-11-19(26)23-24-20(27)17-10-14-4-2-3-5-16(14)30-17/h6-10,22H,2-5,11-12H2,1H3,(H,21,25)(H,23,26)(H,24,27)
InChIKeyNJBAAELXDOCRDI-UHFFFAOYSA-N
XLogP0.79
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,4-dimethylanilino)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 55382202
3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 24634813
4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 55349373
1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea
CID 17268199
N'-(4-propylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 8500358
N'-propanoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684415
2-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 9300987
N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 25444091
N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 86977700
N'-[2-(4-chlorophenyl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684454
N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 31846647
(E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9441612

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide (CID 24553835) is 2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide is Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NNC(=O)c2cc3c(s2)CCCC3)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide?
The InChIKey is NJBAAELXDOCRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S2/c1-13-6-8-15(9-7-13)31(28,29)22-12-18(25)21-11-19(26)23-24-20(27)17-10-14-4-2-3-5-16(14)30-17/h6-10,22H,2-5,11-12H2,1H3,(H,21,25)(H,23,26)(H,24,27).
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide?
2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide has a molecular weight of 464.57 g/mol, XLogP of 0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]ethyl]acetamide is sourced from PubChem (CID 24553835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).