2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate

C15H20BrNO4S — CID 51969937

IUPAC2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
SMILESC=C(C)COC(=O)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C15H20BrNO4S/c1-10(2)9-21-15(18)14(11(3)4)17-22(19,20)13-7-5-12(16)6-8-13/h5-8,11,14,17H,1,9H2,2-4H3/t14-/m1/s1
InChIKeyGXLANQFOUIRUON-CQSZACIVSA-N
MW390.30 g/mol
LogP2.87
Rot. Bonds7

About 2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate

2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 51969937) has the molecular formula C15H20BrNO4S and a molecular weight of 390.30 g/mol. Its IUPAC name is 2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID51969937
Molecular FormulaC15H20BrNO4S
Molecular Weight390.30 g/mol
Exact Mass389.03
IUPAC Name2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
SMILESC=C(C)COC(=O)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C15H20BrNO4S/c1-10(2)9-21-15(18)14(11(3)4)17-22(19,20)13-7-5-12(16)6-8-13/h5-8,11,14,17H,1,9H2,2-4H3/t14-/m1/s1
InChIKeyGXLANQFOUIRUON-CQSZACIVSA-N
XLogP2.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567919
(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16578703
[2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 42971718
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133
(3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16565660
N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide
CID 9166071
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 55927172
[2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 2925146
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-prop-2-ynylbutanamide
CID 60618353

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of 2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate (CID 51969937) is 2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for 2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for 2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate is C=C(C)COC(=O)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of 2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is GXLANQFOUIRUON-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20BrNO4S/c1-10(2)9-21-15(18)14(11(3)4)17-22(19,20)13-7-5-12(16)6-8-13/h5-8,11,14,17H,1,9H2,2-4H3/t14-/m1/s1.
What are the key properties of 2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 390.30 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 51969937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).