N-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide

C15H19NO4S2 — CID 87987136

IUPACN-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide
SMILESCC(C)CC(N(O)C=O)S(=O)(=O)Cc1ccc2sccc2c1
InChIInChI=1S/C15H19NO4S2/c1-11(2)7-15(16(18)10-17)22(19,20)9-12-3-4-14-13(8-12)5-6-21-14/h3-6,8,10-11,15,18H,7,9H2,1-2H3
InChIKeyBWKYXDAWIOKCKG-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.04
Rot. Bonds7

About N-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide

N-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide (PubChem CID 87987136) has the molecular formula C15H19NO4S2 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide
PubChem CID87987136
Molecular FormulaC15H19NO4S2
Molecular Weight341.45 g/mol
Exact Mass341.08
IUPAC NameN-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide
SMILESCC(C)CC(N(O)C=O)S(=O)(=O)Cc1ccc2sccc2c1
InChIInChI=1S/C15H19NO4S2/c1-11(2)7-15(16(18)10-17)22(19,20)9-12-3-4-14-13(8-12)5-6-21-14/h3-6,8,10-11,15,18H,7,9H2,1-2H3
InChIKeyBWKYXDAWIOKCKG-UHFFFAOYSA-N
XLogP3.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide
CID 10109667
N-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide
CID 10135329
N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide
CID 10110313
1-benzothiophen-5-ylmethanesulfonyl chloride
CID 11322580
(2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate
CID 157214986
4-[(1S)-2-(1-benzothiophen-5-ylmethylsulfanyl)-1-[formyl(hydroxy)amino]ethyl]benzoic acid
CID 142097848
2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143898
5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]-1-benzothiophene
CID 131900878
(2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide
CID 163552363
(2R)-2-amino-N-(1-benzothiophen-5-yl)-4-methylpentanamide
CID 104902766
(2S)-2-amino-N-(1-benzothiophen-5-yl)-4-methylpentanamide
CID 61179447
(2S)-2-(1-benzothiophen-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)propanamide
CID 145147428

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide?
The IUPAC name of N-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide (CID 87987136) is N-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide.
What is the SMILES notation for N-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide?
The canonical SMILES for N-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide is CC(C)CC(N(O)C=O)S(=O)(=O)Cc1ccc2sccc2c1.
What is the InChIKey of N-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide?
The InChIKey is BWKYXDAWIOKCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S2/c1-11(2)7-15(16(18)10-17)22(19,20)9-12-3-4-14-13(8-12)5-6-21-14/h3-6,8,10-11,15,18H,7,9H2,1-2H3.
What are the key properties of N-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide?
N-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide has a molecular weight of 341.45 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide is sourced from PubChem (CID 87987136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).