4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide

C22H28ClNO3S — CID 67369106

IUPAC4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide
SMILESCc1cccc(/C=C/CN(C(CO)CC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H28ClNO3S/c1-17(2)14-21(16-25)24(13-5-8-19-7-4-6-18(3)15-19)28(26,27)22-11-9-20(23)10-12-22/h4-12,15,17,21,25H,13-14,16H2,1-3H3/b8-5+
InChIKeyZURWVHQSFFRWDY-VMPITWQZSA-N
MW421.99 g/mol
LogP4.76
Rot. Bonds9

About 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide

4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide (PubChem CID 67369106) has the molecular formula C22H28ClNO3S and a molecular weight of 421.99 g/mol. Its IUPAC name is 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide
PubChem CID67369106
Molecular FormulaC22H28ClNO3S
Molecular Weight421.99 g/mol
Exact Mass421.15
IUPAC Name4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide
SMILESCc1cccc(/C=C/CN(C(CO)CC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H28ClNO3S/c1-17(2)14-21(16-25)24(13-5-8-19-7-4-6-18(3)15-19)28(26,27)22-11-9-20(23)10-12-22/h4-12,15,17,21,25H,13-14,16H2,1-3H3/b8-5+
InChIKeyZURWVHQSFFRWDY-VMPITWQZSA-N
XLogP4.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 67368681
ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate
CID 67369690
4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 87373691
4-chloro-N-pentan-3-yl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 11632263
N-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 87374153
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide
CID 67368466
4-chloro-N-(2-hydroxypropyl)-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 11523464
4-chloro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide
CID 67366702
2-[[(E)-3-(3-methylphenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium
CID 154710071
N-(4-chlorophenyl)sulfonyl-N-(3-methylphenyl)acetamide
CID 872481
N-benzyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-methoxybenzenesulfonamide
CID 22711666
4-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916437

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide (CID 67369106) is 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide is Cc1cccc(/C=C/CN(C(CO)CC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide?
The InChIKey is ZURWVHQSFFRWDY-VMPITWQZSA-N. The full InChI is InChI=1S/C22H28ClNO3S/c1-17(2)14-21(16-25)24(13-5-8-19-7-4-6-18(3)15-19)28(26,27)22-11-9-20(23)10-12-22/h4-12,15,17,21,25H,13-14,16H2,1-3H3/b8-5+.
What are the key properties of 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide?
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide has a molecular weight of 421.99 g/mol, XLogP of 4.76, 9 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-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide is sourced from PubChem (CID 67369106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).