4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide

C21H25Cl2NO3S — CID 87373691

IUPAC4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
SMILESCC(C)C[C@H](CO)N(CC(Cl)=Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H25Cl2NO3S/c1-16(2)12-20(15-25)24(14-19(23)13-17-6-4-3-5-7-17)28(26,27)21-10-8-18(22)9-11-21/h3-11,13,16,20,25H,12,14-15H2,1-2H3/t20-/m1/s1
InChIKeyAIRWMVXCOUGLSM-HXUWFJFHSA-N
MW442.41 g/mol
LogP5.02
Rot. Bonds9

About 4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide

4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide (PubChem CID 87373691) has the molecular formula C21H25Cl2NO3S and a molecular weight of 442.41 g/mol. Its IUPAC name is 4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
PubChem CID87373691
Molecular FormulaC21H25Cl2NO3S
Molecular Weight442.41 g/mol
Exact Mass441.09
IUPAC Name4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
SMILESCC(C)C[C@H](CO)N(CC(Cl)=Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H25Cl2NO3S/c1-16(2)12-20(15-25)24(14-19(23)13-17-6-4-3-5-7-17)28(26,27)21-10-8-18(22)9-11-21/h3-11,13,16,20,25H,12,14-15H2,1-2H3/t20-/m1/s1
InChIKeyAIRWMVXCOUGLSM-HXUWFJFHSA-N
XLogP5.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.41
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 67368681
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide
CID 67369106
ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate
CID 67369690
4-chloro-N-pentan-3-yl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 11632263
N-benzyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-methoxybenzenesulfonamide
CID 22711666
4-chloro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide
CID 67366702
4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 67367072
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid
CID 154081171
4-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916437
(2-chloro-4-methylpent-1-enyl)benzene
CID 175414445

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide (CID 87373691) is 4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide is CC(C)C[C@H](CO)N(CC(Cl)=Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide?
The InChIKey is AIRWMVXCOUGLSM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25Cl2NO3S/c1-16(2)12-20(15-25)24(14-19(23)13-17-6-4-3-5-7-17)28(26,27)21-10-8-18(22)9-11-21/h3-11,13,16,20,25H,12,14-15H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide?
4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide has a molecular weight of 442.41 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 87373691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).