4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide

C17H26ClNO3S — CID 67368681

IUPAC4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide
SMILESCC(C)=CCN(C(CO)CC(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H26ClNO3S/c1-13(2)9-10-19(16(12-20)11-14(3)4)23(21,22)17-7-5-15(18)6-8-17/h5-9,14,16,20H,10-12H2,1-4H3
InChIKeyCRHUDJLVPIECKW-UHFFFAOYSA-N
MW359.92 g/mol
LogP3.70
Rot. Bonds8

About 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide

4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide (PubChem CID 67368681) has the molecular formula C17H26ClNO3S and a molecular weight of 359.92 g/mol. Its IUPAC name is 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide
PubChem CID67368681
Molecular FormulaC17H26ClNO3S
Molecular Weight359.92 g/mol
Exact Mass359.13
IUPAC Name4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide
SMILESCC(C)=CCN(C(CO)CC(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H26ClNO3S/c1-13(2)9-10-19(16(12-20)11-14(3)4)23(21,22)17-7-5-15(18)6-8-17/h5-9,14,16,20H,10-12H2,1-4H3
InChIKeyCRHUDJLVPIECKW-UHFFFAOYSA-N
XLogP3.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.92
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide
CID 67368466
ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate
CID 67369690
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide
CID 67369106
4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 87373691
N-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 87374153
4-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916437
4-chloro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide
CID 67366702
N-benzyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-methoxybenzenesulfonamide
CID 22711666
4-chloro-N-pentan-3-yl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 11632263
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(2-oxopropyl)phenyl]methyl]amino]-4-methylpentanamide
CID 58245604
6-(4-chlorophenyl)sulfonylhept-3-en-2-one
CID 57312268
(2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
CID 10238477

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide (CID 67368681) is 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide is CC(C)=CCN(C(CO)CC(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide?
The InChIKey is CRHUDJLVPIECKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO3S/c1-13(2)9-10-19(16(12-20)11-14(3)4)23(21,22)17-7-5-15(18)6-8-17/h5-9,14,16,20H,10-12H2,1-4H3.
What are the key properties of 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide?
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide has a molecular weight of 359.92 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide is sourced from PubChem (CID 67368681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).