2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide

C17H24N2O4S3 — CID 129259309

IUPAC2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide
SMILESC=CCSSCCC(O)Oc1ccccc1C(=O)NCC(C)(C)SN=O
InChIInChI=1S/C17H24N2O4S3/c1-4-10-24-25-11-9-15(20)23-14-8-6-5-7-13(14)16(21)18-12-17(2,3)26-19-22/h4-8,15,20H,1,9-12H2,2-3H3,(H,18,21)
InChIKeyRXHSNTYKTQOPRK-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.26
Rot. Bonds13

About 2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide

2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide (PubChem CID 129259309) has the molecular formula C17H24N2O4S3 and a molecular weight of 416.59 g/mol. Its IUPAC name is 2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide.

Molecular Properties

Compound Name2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide
PubChem CID129259309
Molecular FormulaC17H24N2O4S3
Molecular Weight416.59 g/mol
Exact Mass416.09
IUPAC Name2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide
SMILESC=CCSSCCC(O)Oc1ccccc1C(=O)NCC(C)(C)SN=O
InChIInChI=1S/C17H24N2O4S3/c1-4-10-24-25-11-9-15(20)23-14-8-6-5-7-13(14)16(21)18-12-17(2,3)26-19-22/h4-8,15,20H,1,9-12H2,2-3H3,(H,18,21)
InChIKeyRXHSNTYKTQOPRK-UHFFFAOYSA-N
XLogP4.26
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-methylpropyl)-2-(difluoromethoxy)benzamide
CID 81482649
2-methoxy-N-prop-2-enylbenzamide
CID 4063222
N-(3-amino-2,2-dimethylpropyl)-2-ethoxybenzamide
CID 115365704
N-(2-amino-2-methylpropyl)-2-(2-methoxyethoxy)benzamide;hydrochloride
CID 119630205
2-ethoxy-N-(3-hydroxy-2,2,4-trimethylpentyl)benzamide
CID 109380671
[2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate
CID 130416382
2-butoxy-N-prop-2-enylbenzamide
CID 4941031
N'-(2-propan-2-yloxybenzoyl)-2-prop-2-enoxybenzohydrazide
CID 17045713
2-(1-hydroxyhex-5-enoxy)benzamide
CID 145277814
ethane;2-ethoxy-N-(2-hydroxy-2-methylpropyl)benzamide
CID 142472938
N-(2-ethylbutyl)-2-prop-2-enoxybenzamide
CID 115612991
3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid
CID 10214784

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide?
The IUPAC name of 2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide (CID 129259309) is 2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide.
What is the SMILES notation for 2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide?
The canonical SMILES for 2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide is C=CCSSCCC(O)Oc1ccccc1C(=O)NCC(C)(C)SN=O.
What is the InChIKey of 2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide?
The InChIKey is RXHSNTYKTQOPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S3/c1-4-10-24-25-11-9-15(20)23-14-8-6-5-7-13(14)16(21)18-12-17(2,3)26-19-22/h4-8,15,20H,1,9-12H2,2-3H3,(H,18,21).
What are the key properties of 2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide?
2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide has a molecular weight of 416.59 g/mol, XLogP of 4.26, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-3-(prop-2-enyldisulfanyl)propoxy]-N-(2-methyl-2-nitrososulfanylpropyl)benzamide is sourced from PubChem (CID 129259309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).