[4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate

C15H23N2O4PS — CID 70591889

IUPAC[4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate
SMILESCCC(C)SP(=O)(NC)N(C)C(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C15H23N2O4PS/c1-6-11(2)23-22(20,16-4)17(5)15(19)13-7-9-14(10-8-13)21-12(3)18/h7-11H,6H2,1-5H3,(H,16,20)
InChIKeyRRXFOEAFSCODKR-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.54
Rot. Bonds7

About [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate

[4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate (PubChem CID 70591889) has the molecular formula C15H23N2O4PS and a molecular weight of 358.40 g/mol. Its IUPAC name is [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate
PubChem CID70591889
Molecular FormulaC15H23N2O4PS
Molecular Weight358.40 g/mol
Exact Mass358.11
IUPAC Name[4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate
SMILESCCC(C)SP(=O)(NC)N(C)C(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C15H23N2O4PS/c1-6-11(2)23-22(20,16-4)17(5)15(19)13-7-9-14(10-8-13)21-12(3)18/h7-11H,6H2,1-5H3,(H,16,20)
InChIKeyRRXFOEAFSCODKR-UHFFFAOYSA-N
XLogP3.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] hept-2-enoate
CID 70593169
[4-(diethylcarbamoyl)phenyl] acetate
CID 683590
[4-(dimethylcarbamoyl)phenyl] acetate
CID 3357388
N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide
CID 57099973
[4-(pentylcarbamoyl)phenyl] acetate
CID 3357255
[4-[[2-[(2R)-butan-2-yl]phenyl]carbamoyl]phenyl] acetate
CID 41121356
[4-(cyanomethylcarbamoyl)phenyl] acetate
CID 3359307
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide
CID 21454421
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
[4-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl] acetate
CID 1369781
[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
CID 10324446

Frequently Asked Questions

What is the IUPAC name of [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate?
The IUPAC name of [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate (CID 70591889) is [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate is CCC(C)SP(=O)(NC)N(C)C(=O)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate?
The InChIKey is RRXFOEAFSCODKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N2O4PS/c1-6-11(2)23-22(20,16-4)17(5)15(19)13-7-9-14(10-8-13)21-12(3)18/h7-11H,6H2,1-5H3,(H,16,20).
What are the key properties of [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate?
[4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate has a molecular weight of 358.40 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 70591889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).