[(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate

C15H22BrNO5S2 — CID 101001662

IUPAC[(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate
SMILESCc1ccc(S(=O)(=O)N[C@H](/C=C(\Br)COS(C)(=O)=O)C(C)C)cc1
InChIInChI=1S/C15H22BrNO5S2/c1-11(2)15(9-13(16)10-22-23(4,18)19)17-24(20,21)14-7-5-12(3)6-8-14/h5-9,11,15,17H,10H2,1-4H3/b13-9-/t15-/m1/s1
InChIKeyYLLBYEMJLIDWMG-UZGISAJGSA-N
MW440.38 g/mol
LogP2.55
Rot. Bonds8

About [(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate

[(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate (PubChem CID 101001662) has the molecular formula C15H22BrNO5S2 and a molecular weight of 440.38 g/mol. Its IUPAC name is [(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate.

Molecular Properties

Compound Name[(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate
PubChem CID101001662
Molecular FormulaC15H22BrNO5S2
Molecular Weight440.38 g/mol
Exact Mass439.01
IUPAC Name[(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate
SMILESCc1ccc(S(=O)(=O)N[C@H](/C=C(\Br)COS(C)(=O)=O)C(C)C)cc1
InChIInChI=1S/C15H22BrNO5S2/c1-11(2)15(9-13(16)10-22-23(4,18)19)17-24(20,21)14-7-5-12(3)6-8-14/h5-9,11,15,17H,10H2,1-4H3/b13-9-/t15-/m1/s1
InChIKeyYLLBYEMJLIDWMG-UZGISAJGSA-N
XLogP2.55
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate with MolForge

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Related Compounds

N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide
CID 97070553
N-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide
CID 170049015
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
CID 18606138
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
[(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate
CID 10961880
4-methyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711650
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11437252
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884

Frequently Asked Questions

What is the IUPAC name of [(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate?
The IUPAC name of [(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate (CID 101001662) is [(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate.
What is the SMILES notation for [(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate?
The canonical SMILES for [(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate is Cc1ccc(S(=O)(=O)N[C@H](/C=C(\Br)COS(C)(=O)=O)C(C)C)cc1.
What is the InChIKey of [(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate?
The InChIKey is YLLBYEMJLIDWMG-UZGISAJGSA-N. The full InChI is InChI=1S/C15H22BrNO5S2/c1-11(2)15(9-13(16)10-22-23(4,18)19)17-24(20,21)14-7-5-12(3)6-8-14/h5-9,11,15,17H,10H2,1-4H3/b13-9-/t15-/m1/s1.
What are the key properties of [(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate?
[(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate has a molecular weight of 440.38 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate is sourced from PubChem (CID 101001662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).