N-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide

C19H21N3O5S2 — CID 42911016

IUPACN-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide
SMILESCc1c(C(=O)NNC(=O)C(NS(=O)(=O)c2cccs2)C(C)C)oc2ccccc12
InChIInChI=1S/C19H21N3O5S2/c1-11(2)16(22-29(25,26)15-9-6-10-28-15)18(23)20-21-19(24)17-12(3)13-7-4-5-8-14(13)27-17/h4-11,16,22H,1-3H3,(H,20,23)(H,21,24)
InChIKeyNCXNNAJNJNIJNL-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.57
Rot. Bonds6

About N-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide

N-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide (PubChem CID 42911016) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide
PubChem CID42911016
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC NameN-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide
SMILESCc1c(C(=O)NNC(=O)C(NS(=O)(=O)c2cccs2)C(C)C)oc2ccccc12
InChIInChI=1S/C19H21N3O5S2/c1-11(2)16(22-29(25,26)15-9-6-10-28-15)18(23)20-21-19(24)17-12(3)13-7-4-5-8-14(13)27-17/h4-11,16,22H,1-3H3,(H,20,23)(H,21,24)
InChIKeyNCXNNAJNJNIJNL-UHFFFAOYSA-N
XLogP2.57
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
CID 27685246
(2R)-N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 26873900
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
N-benzhydryl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15999909
5-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-1,3-oxazole-4-carbohydrazide
CID 55704480
(2R)-N-(3-methoxypropyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111123
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102914294
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 2468453
N-cyclooctyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965302
N-(4-fluorophenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965305
(2S)-N-(furan-2-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111102
N-[2-[[2-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9297274

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide (CID 42911016) is N-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide is Cc1c(C(=O)NNC(=O)C(NS(=O)(=O)c2cccs2)C(C)C)oc2ccccc12.
What is the InChIKey of N-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide?
The InChIKey is NCXNNAJNJNIJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-11(2)16(22-29(25,26)15-9-6-10-28-15)18(23)20-21-19(24)17-12(3)13-7-4-5-8-14(13)27-17/h4-11,16,22H,1-3H3,(H,20,23)(H,21,24).
What are the key properties of N-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide?
N-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide has a molecular weight of 435.53 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 42911016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).