N-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide

C16H19BrClNOS — CID 169263034

IUPACN-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide
SMILESC/C=C(\SC(Br)=C(C)C)C(C)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H19BrClNOS/c1-5-14(21-15(17)10(2)3)11(4)19-16(20)12-7-6-8-13(18)9-12/h5-9,11H,1-4H3,(H,19,20)/b14-5-
InChIKeyXREDRZJSNJBDKT-RZNTYIFUSA-N
MW388.76 g/mol
LogP5.74
Rot. Bonds5

About N-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide

N-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide (PubChem CID 169263034) has the molecular formula C16H19BrClNOS and a molecular weight of 388.76 g/mol. Its IUPAC name is N-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide
PubChem CID169263034
Molecular FormulaC16H19BrClNOS
Molecular Weight388.76 g/mol
Exact Mass387.01
IUPAC NameN-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide
SMILESC/C=C(\SC(Br)=C(C)C)C(C)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H19BrClNOS/c1-5-14(21-15(17)10(2)3)11(4)19-16(20)12-7-6-8-13(18)9-12/h5-9,11H,1-4H3,(H,19,20)/b14-5-
InChIKeyXREDRZJSNJBDKT-RZNTYIFUSA-N
XLogP5.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.76
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide?
The IUPAC name of N-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide (CID 169263034) is N-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide.
What is the SMILES notation for N-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide?
The canonical SMILES for N-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide is C/C=C(\SC(Br)=C(C)C)C(C)NC(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide?
The InChIKey is XREDRZJSNJBDKT-RZNTYIFUSA-N. The full InChI is InChI=1S/C16H19BrClNOS/c1-5-14(21-15(17)10(2)3)11(4)19-16(20)12-7-6-8-13(18)9-12/h5-9,11H,1-4H3,(H,19,20)/b14-5-.
What are the key properties of N-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide?
N-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide has a molecular weight of 388.76 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide is sourced from PubChem (CID 169263034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).