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

C21H25BrClNO3S — CID 87374153

IUPACN-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(CO)N(C/C(Br)=C/c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H25BrClNO3S/c1-16(2)12-20(15-25)24(14-18(22)13-17-6-4-3-5-7-17)28(26,27)21-10-8-19(23)9-11-21/h3-11,13,16,20,25H,12,14-15H2,1-2H3/b18-13-
InChIKeySEUWRIPMRALFJG-AQTBWJFISA-N
MW486.86 g/mol
LogP5.17
Rot. Bonds9

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

N-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide (PubChem CID 87374153) has the molecular formula C21H25BrClNO3S and a molecular weight of 486.86 g/mol. Its IUPAC name is N-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
PubChem CID87374153
Molecular FormulaC21H25BrClNO3S
Molecular Weight486.86 g/mol
Exact Mass485.04
IUPAC NameN-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(CO)N(C/C(Br)=C/c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H25BrClNO3S/c1-16(2)12-20(15-25)24(14-18(22)13-17-6-4-3-5-7-17)28(26,27)21-10-8-19(23)9-11-21/h3-11,13,16,20,25H,12,14-15H2,1-2H3/b18-13-
InChIKeySEUWRIPMRALFJG-AQTBWJFISA-N
XLogP5.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.86
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of N-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide (CID 87374153) is N-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide is CC(C)CC(CO)N(C/C(Br)=C/c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is SEUWRIPMRALFJG-AQTBWJFISA-N. The full InChI is InChI=1S/C21H25BrClNO3S/c1-16(2)12-20(15-25)24(14-18(22)13-17-6-4-3-5-7-17)28(26,27)21-10-8-19(23)9-11-21/h3-11,13,16,20,25H,12,14-15H2,1-2H3/b18-13-.
What are the key properties of N-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide?
N-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 486.86 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 87374153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).