carbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate

C22H27ClFN3O6S — CID 155174354

IUPACcarbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate
SMILES[H]/N=C(\OC(N)=O)C(NS(=O)(=O)c1ccc(Cl)c(C(C)O)c1OC)C(C)c1c(F)ccc(C)c1C
InChIInChI=1S/C22H27ClFN3O6S/c1-10-6-8-15(24)17(11(10)2)12(3)19(21(25)33-22(26)29)27-34(30,31)16-9-7-14(23)18(13(4)28)20(16)32-5/h6-9,12-13,19,25,27-28H,1-5H3,(H2,26,29)/b25-21-
InChIKeyPTBKCFNOMNXLJR-DAFNUICNSA-N
MW515.99 g/mol
LogP3.68
Rot. Bonds8

About carbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate

carbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate (PubChem CID 155174354) has the molecular formula C22H27ClFN3O6S and a molecular weight of 515.99 g/mol. Its IUPAC name is carbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate.

Molecular Properties

Compound Namecarbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate
PubChem CID155174354
Molecular FormulaC22H27ClFN3O6S
Molecular Weight515.99 g/mol
Exact Mass515.13
IUPAC Namecarbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate
SMILES[H]/N=C(\OC(N)=O)C(NS(=O)(=O)c1ccc(Cl)c(C(C)O)c1OC)C(C)c1c(F)ccc(C)c1C
InChIInChI=1S/C22H27ClFN3O6S/c1-10-6-8-15(24)17(11(10)2)12(3)19(21(25)33-22(26)29)27-34(30,31)16-9-7-14(23)18(13(4)28)20(16)32-5/h6-9,12-13,19,25,27-28H,1-5H3,(H2,26,29)/b25-21-
InChIKeyPTBKCFNOMNXLJR-DAFNUICNSA-N
XLogP3.68
TPSA151.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.99
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide
CID 174233114
carbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate
CID 147267823
5-chloro-2-[[3-(6-fluoro-2,3-dimethylphenyl)-1-hydrazinyl-1-oxobutan-2-yl]sulfamoyl]benzamide
CID 155284348
5-chloro-2-[[(2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)-1-hydrazinyl-1-oxobutan-2-yl]sulfamoyl]benzamide
CID 142600999
4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide
CID 138520540
3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide
CID 138520692
tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate
CID 171096758
2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide
CID 171580476
2,5-dichloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide
CID 171580472
tert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate
CID 167519086
6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide
CID 164916693
methyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate
CID 155453212

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate?
The IUPAC name of carbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate (CID 155174354) is carbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate.
What is the SMILES notation for carbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate?
The canonical SMILES for carbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate is [H]/N=C(\OC(N)=O)C(NS(=O)(=O)c1ccc(Cl)c(C(C)O)c1OC)C(C)c1c(F)ccc(C)c1C.
What is the InChIKey of carbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate?
The InChIKey is PTBKCFNOMNXLJR-DAFNUICNSA-N. The full InChI is InChI=1S/C22H27ClFN3O6S/c1-10-6-8-15(24)17(11(10)2)12(3)19(21(25)33-22(26)29)27-34(30,31)16-9-7-14(23)18(13(4)28)20(16)32-5/h6-9,12-13,19,25,27-28H,1-5H3,(H2,26,29)/b25-21-.
What are the key properties of carbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate?
carbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate has a molecular weight of 515.99 g/mol, XLogP of 3.68, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate is sourced from PubChem (CID 155174354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).