N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide

C16H26N2O3S — CID 6075879

IUPACN-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)Nc1cccc(/C(C)=N\O)c1
InChIInChI=1S/C16H26N2O3S/c1-3-4-5-6-7-8-12-22(20,21)18-16-11-9-10-15(13-16)14(2)17-19/h9-11,13,18-19H,3-8,12H2,1-2H3/b17-14-
InChIKeyOTBCSZHKAUOCBK-VKAVYKQESA-N
MW326.46 g/mol
LogP3.99
Rot. Bonds10

About N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide

N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide (PubChem CID 6075879) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide
PubChem CID6075879
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC NameN-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)Nc1cccc(/C(C)=N\O)c1
InChIInChI=1S/C16H26N2O3S/c1-3-4-5-6-7-8-12-22(20,21)18-16-11-9-10-15(13-16)14(2)17-19/h9-11,13,18-19H,3-8,12H2,1-2H3/b17-14-
InChIKeyOTBCSZHKAUOCBK-VKAVYKQESA-N
XLogP3.99
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 152726076
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N-(3-acetylphenyl)-4-chlorobutane-1-sulfonamide
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N-(3-methylsulfonylphenyl)butane-1-sulfonamide
CID 110779460
N,N'-bis(3-hydroxyphenyl)octane-1,8-disulfonamide
CID 3585526
4-[(3-acetylphenyl)sulfamoyl]butanoic acid
CID 28513930
N-[3-(cyclopropanecarbonyl)phenyl]propane-1-sulfonamide
CID 112511038
3-(4-chlorobutylsulfonylamino)-N-propylbenzamide
CID 116815540
N-(3-aminophenyl)butane-1-sulfonamide
CID 16778445
2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid
CID 67685570
N,N-dimethyl-3-(propylsulfonylamino)benzamide
CID 46449543

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide?
The IUPAC name of N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide (CID 6075879) is N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide.
What is the SMILES notation for N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide?
The canonical SMILES for N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide is CCCCCCCCS(=O)(=O)Nc1cccc(/C(C)=N\O)c1.
What is the InChIKey of N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide?
The InChIKey is OTBCSZHKAUOCBK-VKAVYKQESA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-3-4-5-6-7-8-12-22(20,21)18-16-11-9-10-15(13-16)14(2)17-19/h9-11,13,18-19H,3-8,12H2,1-2H3/b17-14-.
What are the key properties of N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide?
N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide has a molecular weight of 326.46 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide is sourced from PubChem (CID 6075879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).