[4-[methyl(methylsulfonyl)amino]phenyl] 3-methylbut-2-enoate

C13H17NO4S — CID 47243595

IUPAC[4-[methyl(methylsulfonyl)amino]phenyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1ccc(N(C)S(C)(=O)=O)cc1
InChIInChI=1S/C13H17NO4S/c1-10(2)9-13(15)18-12-7-5-11(6-8-12)14(3)19(4,16)17/h5-9H,1-4H3
InChIKeyMBIRXJZWABIBRT-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.95
Rot. Bonds4

About [4-[methyl(methylsulfonyl)amino]phenyl] 3-methylbut-2-enoate

[4-[methyl(methylsulfonyl)amino]phenyl] 3-methylbut-2-enoate (PubChem CID 47243595) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is [4-[methyl(methylsulfonyl)amino]phenyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[4-[methyl(methylsulfonyl)amino]phenyl] 3-methylbut-2-enoate
PubChem CID47243595
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name[4-[methyl(methylsulfonyl)amino]phenyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1ccc(N(C)S(C)(=O)=O)cc1
InChIInChI=1S/C13H17NO4S/c1-10(2)9-13(15)18-12-7-5-11(6-8-12)14(3)19(4,16)17/h5-9H,1-4H3
InChIKeyMBIRXJZWABIBRT-UHFFFAOYSA-N
XLogP1.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate
CID 141006111
N-[4-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 977789
[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 167388470
N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 56923083
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid
CID 95795032
N,N-diethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 30128546
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-propan-2-ylpropanamide
CID 95397516
2,6-dimethoxy-N-methyl-N-[4-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 113094497
N,2,2-trimethyl-N-[4-[methyl(methylsulfonyl)amino]phenyl]propanamide
CID 113094478
N-methyl-4-[methyl(methylsulfonyl)amino]benzamide
CID 4662443
(3,4-dichlorophenyl) 3-methylbut-2-enoate
CID 532360
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-propylacetamide
CID 30128294

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(methylsulfonyl)amino]phenyl] 3-methylbut-2-enoate?
The IUPAC name of [4-[methyl(methylsulfonyl)amino]phenyl] 3-methylbut-2-enoate (CID 47243595) is [4-[methyl(methylsulfonyl)amino]phenyl] 3-methylbut-2-enoate.
What is the SMILES notation for [4-[methyl(methylsulfonyl)amino]phenyl] 3-methylbut-2-enoate?
The canonical SMILES for [4-[methyl(methylsulfonyl)amino]phenyl] 3-methylbut-2-enoate is CC(C)=CC(=O)Oc1ccc(N(C)S(C)(=O)=O)cc1.
What is the InChIKey of [4-[methyl(methylsulfonyl)amino]phenyl] 3-methylbut-2-enoate?
The InChIKey is MBIRXJZWABIBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10(2)9-13(15)18-12-7-5-11(6-8-12)14(3)19(4,16)17/h5-9H,1-4H3.
What are the key properties of [4-[methyl(methylsulfonyl)amino]phenyl] 3-methylbut-2-enoate?
[4-[methyl(methylsulfonyl)amino]phenyl] 3-methylbut-2-enoate has a molecular weight of 283.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(methylsulfonyl)amino]phenyl] 3-methylbut-2-enoate is sourced from PubChem (CID 47243595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).