N-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C12H11ClF2N2O3S — CID 3829002

IUPACN-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCc1c(F)ccc(Cl)c1F
InChIInChI=1S/C12H11ClF2N2O3S/c1-6-12(7(2)20-17-6)21(18,19)16-5-8-10(14)4-3-9(13)11(8)15/h3-4,16H,5H2,1-2H3
InChIKeySHXKBESZSJVKBQ-UHFFFAOYSA-N
MW336.75 g/mol
LogP2.70
Rot. Bonds4

About N-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 3829002) has the molecular formula C12H11ClF2N2O3S and a molecular weight of 336.75 g/mol. Its IUPAC name is N-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID3829002
Molecular FormulaC12H11ClF2N2O3S
Molecular Weight336.75 g/mol
Exact Mass336.01
IUPAC NameN-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCc1c(F)ccc(Cl)c1F
InChIInChI=1S/C12H11ClF2N2O3S/c1-6-12(7(2)20-17-6)21(18,19)16-5-8-10(14)4-3-9(13)11(8)15/h3-4,16H,5H2,1-2H3
InChIKeySHXKBESZSJVKBQ-UHFFFAOYSA-N
XLogP2.70
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 7436894
N-[2-(4-chlorophenyl)-2-methylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 113090418
N-(2,5-dichlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetamide
CID 26942614
N-[(3-chloro-2,6-difluorophenyl)methyl]-2-fluorobenzenesulfonamide
CID 5239900
N-(3-chloro-2-fluorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 9146922
4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide
CID 79223521
2-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluorobenzenesulfonamide
CID 79225534
N-[(3-chloro-2,6-difluorophenyl)methyl]-3-fluorobenzenesulfonamide
CID 5179910
N-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 110645429
N-(2-chloro-4-fluorophenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 8002095
N-(2-aminoethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride
CID 119960057
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 47359122

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 3829002) is N-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCc1c(F)ccc(Cl)c1F.
What is the InChIKey of N-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is SHXKBESZSJVKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2O3S/c1-6-12(7(2)20-17-6)21(18,19)16-5-8-10(14)4-3-9(13)11(8)15/h3-4,16H,5H2,1-2H3.
What are the key properties of N-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 336.75 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2,6-difluorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 3829002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).