2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide

C17H15F2IN4O4S — CID 18614601

IUPAC2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide
SMILESCc1cc(I)ccc1Nc1c(-c2n[nH]c(=O)o2)cc(S(=O)(=O)N(C)C)c(F)c1F
InChIInChI=1S/C17H15F2IN4O4S/c1-8-6-9(20)4-5-11(8)21-15-10(16-22-23-17(25)28-16)7-12(13(18)14(15)19)29(26,27)24(2)3/h4-7,21H,1-3H3,(H,23,25)
InChIKeyMBPKGWMMZTUFKC-UHFFFAOYSA-N
MW536.30 g/mol
LogP3.22
Rot. Bonds5

About 2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide

2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide (PubChem CID 18614601) has the molecular formula C17H15F2IN4O4S and a molecular weight of 536.30 g/mol. Its IUPAC name is 2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide
PubChem CID18614601
Molecular FormulaC17H15F2IN4O4S
Molecular Weight536.30 g/mol
Exact Mass535.98
IUPAC Name2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide
SMILESCc1cc(I)ccc1Nc1c(-c2n[nH]c(=O)o2)cc(S(=O)(=O)N(C)C)c(F)c1F
InChIInChI=1S/C17H15F2IN4O4S/c1-8-6-9(20)4-5-11(8)21-15-10(16-22-23-17(25)28-16)7-12(13(18)14(15)19)29(26,27)24(2)3/h4-7,21H,1-3H3,(H,23,25)
InChIKeyMBPKGWMMZTUFKC-UHFFFAOYSA-N
XLogP3.22
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.30
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide (CID 18614601) is 2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide is Cc1cc(I)ccc1Nc1c(-c2n[nH]c(=O)o2)cc(S(=O)(=O)N(C)C)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide?
The InChIKey is MBPKGWMMZTUFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2IN4O4S/c1-8-6-9(20)4-5-11(8)21-15-10(16-22-23-17(25)28-16)7-12(13(18)14(15)19)29(26,27)24(2)3/h4-7,21H,1-3H3,(H,23,25).
What are the key properties of 2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide?
2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide has a molecular weight of 536.30 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(4-iodo-2-methylanilino)-N,N-dimethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 18614601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).