N-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide

C14H17ClFN3O5S — CID 88580218

IUPACN-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide
SMILESCC(C)N(C)S(=O)(=O)NC(=O)c1cc(NC(=O)C2CO2)c(F)cc1Cl
InChIInChI=1S/C14H17ClFN3O5S/c1-7(2)19(3)25(22,23)18-13(20)8-4-11(10(16)5-9(8)15)17-14(21)12-6-24-12/h4-5,7,12H,6H2,1-3H3,(H,17,21)(H,18,20)
InChIKeyLPWMDHYOGVKDMD-UHFFFAOYSA-N
MW393.82 g/mol
LogP1.13
Rot. Bonds6

About N-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide

N-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide (PubChem CID 88580218) has the molecular formula C14H17ClFN3O5S and a molecular weight of 393.82 g/mol. Its IUPAC name is N-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide
PubChem CID88580218
Molecular FormulaC14H17ClFN3O5S
Molecular Weight393.82 g/mol
Exact Mass393.06
IUPAC NameN-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide
SMILESCC(C)N(C)S(=O)(=O)NC(=O)c1cc(NC(=O)C2CO2)c(F)cc1Cl
InChIInChI=1S/C14H17ClFN3O5S/c1-7(2)19(3)25(22,23)18-13(20)8-4-11(10(16)5-9(8)15)17-14(21)12-6-24-12/h4-5,7,12H,6H2,1-3H3,(H,17,21)(H,18,20)
InChIKeyLPWMDHYOGVKDMD-UHFFFAOYSA-N
XLogP1.13
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide?
The IUPAC name of N-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide (CID 88580218) is N-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide.
What is the SMILES notation for N-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide?
The canonical SMILES for N-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide is CC(C)N(C)S(=O)(=O)NC(=O)c1cc(NC(=O)C2CO2)c(F)cc1Cl.
What is the InChIKey of N-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide?
The InChIKey is LPWMDHYOGVKDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O5S/c1-7(2)19(3)25(22,23)18-13(20)8-4-11(10(16)5-9(8)15)17-14(21)12-6-24-12/h4-5,7,12H,6H2,1-3H3,(H,17,21)(H,18,20).
What are the key properties of N-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide?
N-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide has a molecular weight of 393.82 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide is sourced from PubChem (CID 88580218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).