N-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide

C17H26BrNO3S — CID 10894734

IUPACN-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](/C=C(\Br)[C@H](C)O)C(C)C)c(C)c1
InChIInChI=1S/C17H26BrNO3S/c1-10(2)16(9-15(18)14(6)20)19-23(21,22)17-12(4)7-11(3)8-13(17)5/h7-10,14,16,19-20H,1-6H3/b15-9-/t14-,16+/m0/s1
InChIKeySZEKSGXYZXXPOO-XNGCTOFHSA-N
MW404.37 g/mol
LogP3.57
Rot. Bonds6

About N-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 10894734) has the molecular formula C17H26BrNO3S and a molecular weight of 404.37 g/mol. Its IUPAC name is N-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID10894734
Molecular FormulaC17H26BrNO3S
Molecular Weight404.37 g/mol
Exact Mass403.08
IUPAC NameN-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](/C=C(\Br)[C@H](C)O)C(C)C)c(C)c1
InChIInChI=1S/C17H26BrNO3S/c1-10(2)16(9-15(18)14(6)20)19-23(21,22)17-12(4)7-11(3)8-13(17)5/h7-10,14,16,19-20H,1-6H3/b15-9-/t14-,16+/m0/s1
InChIKeySZEKSGXYZXXPOO-XNGCTOFHSA-N
XLogP3.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide (CID 10894734) is N-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N[C@H](/C=C(\Br)[C@H](C)O)C(C)C)c(C)c1.
What is the InChIKey of N-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is SZEKSGXYZXXPOO-XNGCTOFHSA-N. The full InChI is InChI=1S/C17H26BrNO3S/c1-10(2)16(9-15(18)14(6)20)19-23(21,22)17-12(4)7-11(3)8-13(17)5/h7-10,14,16,19-20H,1-6H3/b15-9-/t14-,16+/m0/s1.
What are the key properties of N-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 404.37 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 10894734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).