N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide

C17H23NO4S2 — CID 10109667

IUPACN-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide
SMILESCC(C)(C)C[C@@H](CS(=O)(=O)Cc1ccc2sccc2c1)N(O)C=O
InChIInChI=1S/C17H23NO4S2/c1-17(2,3)9-15(18(20)12-19)11-24(21,22)10-13-4-5-16-14(8-13)6-7-23-16/h4-8,12,15,20H,9-11H2,1-3H3/t15-/m0/s1
InChIKeyNRDNXAKFTBWRNG-HNNXBMFYSA-N
MW369.51 g/mol
LogP3.47
Rot. Bonds7

About N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide

N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide (PubChem CID 10109667) has the molecular formula C17H23NO4S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide
PubChem CID10109667
Molecular FormulaC17H23NO4S2
Molecular Weight369.51 g/mol
Exact Mass369.11
IUPAC NameN-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide
SMILESCC(C)(C)C[C@@H](CS(=O)(=O)Cc1ccc2sccc2c1)N(O)C=O
InChIInChI=1S/C17H23NO4S2/c1-17(2,3)9-15(18(20)12-19)11-24(21,22)10-13-4-5-16-14(8-13)6-7-23-16/h4-8,12,15,20H,9-11H2,1-3H3/t15-/m0/s1
InChIKeyNRDNXAKFTBWRNG-HNNXBMFYSA-N
XLogP3.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide (CID 10109667) is N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide is CC(C)(C)C[C@@H](CS(=O)(=O)Cc1ccc2sccc2c1)N(O)C=O.
What is the InChIKey of N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide?
The InChIKey is NRDNXAKFTBWRNG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO4S2/c1-17(2,3)9-15(18(20)12-19)11-24(21,22)10-13-4-5-16-14(8-13)6-7-23-16/h4-8,12,15,20H,9-11H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide?
N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide has a molecular weight of 369.51 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide is sourced from PubChem (CID 10109667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).