[[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate

C21H26FN3O5S2 — CID 72803456

IUPAC[[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)ON=C1CCCc2c(S(=O)(=O)N(C)CC(O)c3ccc(F)cc3)csc21
InChIInChI=1S/C21H26FN3O5S2/c1-13(2)23-21(27)30-24-17-6-4-5-16-19(12-31-20(16)17)32(28,29)25(3)11-18(26)14-7-9-15(22)10-8-14/h7-10,12-13,18,26H,4-6,11H2,1-3H3,(H,23,27)
InChIKeyRNBSLQQBQKUZHJ-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.42
Rot. Bonds7

About [[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate

[[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate (PubChem CID 72803456) has the molecular formula C21H26FN3O5S2 and a molecular weight of 483.59 g/mol. Its IUPAC name is [[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate
PubChem CID72803456
Molecular FormulaC21H26FN3O5S2
Molecular Weight483.59 g/mol
Exact Mass483.13
IUPAC Name[[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)ON=C1CCCc2c(S(=O)(=O)N(C)CC(O)c3ccc(F)cc3)csc21
InChIInChI=1S/C21H26FN3O5S2/c1-13(2)23-21(27)30-24-17-6-4-5-16-19(12-31-20(16)17)32(28,29)25(3)11-18(26)14-7-9-15(22)10-8-14/h7-10,12-13,18,26H,4-6,11H2,1-3H3,(H,23,27)
InChIKeyRNBSLQQBQKUZHJ-UHFFFAOYSA-N
XLogP3.42
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate
CID 21098688
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
CID 21098669
tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate
CID 69413728
5-acetyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-3-sulfonamide
CID 90875860
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-fluoro-N-methylbenzenesulfonamide
CID 109411520
2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30168616
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 9410067
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 28549007
2-[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-N-[1-(furan-2-yl)ethyl]acetamide
CID 111432073
2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906609
2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28549003
1-[[2-(4-fluorophenyl)-2-hydroxyethyl]-propan-2-ylamino]propan-2-ol
CID 111107929

Frequently Asked Questions

What is the IUPAC name of [[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate?
The IUPAC name of [[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate (CID 72803456) is [[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate.
What is the SMILES notation for [[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate?
The canonical SMILES for [[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate is CC(C)NC(=O)ON=C1CCCc2c(S(=O)(=O)N(C)CC(O)c3ccc(F)cc3)csc21.
What is the InChIKey of [[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate?
The InChIKey is RNBSLQQBQKUZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5S2/c1-13(2)23-21(27)30-24-17-6-4-5-16-19(12-31-20(16)17)32(28,29)25(3)11-18(26)14-7-9-15(22)10-8-14/h7-10,12-13,18,26H,4-6,11H2,1-3H3,(H,23,27).
What are the key properties of [[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate?
[[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate has a molecular weight of 483.59 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate is sourced from PubChem (CID 72803456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).