N-[2-iodo-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C16H14F3IN2O3S — CID 67034634

IUPACN-[2-iodo-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCN1CCOc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3I)cc21
InChIInChI=1S/C16H14F3IN2O3S/c1-22-6-7-25-15-5-3-11(9-14(15)22)26(23,24)21-13-4-2-10(8-12(13)20)16(17,18)19/h2-5,8-9,21H,6-7H2,1H3
InChIKeyZWWVPCGNUXCVJX-UHFFFAOYSA-N
MW498.26 g/mol
LogP3.94
Rot. Bonds3

About N-[2-iodo-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

N-[2-iodo-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 67034634) has the molecular formula C16H14F3IN2O3S and a molecular weight of 498.26 g/mol. Its IUPAC name is N-[2-iodo-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-iodo-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID67034634
Molecular FormulaC16H14F3IN2O3S
Molecular Weight498.26 g/mol
Exact Mass497.97
IUPAC NameN-[2-iodo-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCN1CCOc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3I)cc21
InChIInChI=1S/C16H14F3IN2O3S/c1-22-6-7-25-15-5-3-11(9-14(15)22)26(23,24)21-13-4-2-10(8-12(13)20)16(17,18)19/h2-5,8-9,21H,6-7H2,1H3
InChIKeyZWWVPCGNUXCVJX-UHFFFAOYSA-N
XLogP3.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22518919
4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519421
N-[2-iodo-4-(trifluoromethyl)phenyl]-4-propylbenzenesulfonamide
CID 67034890
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-(trifluoromethyl)benzamide
CID 110412476
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 26964948
4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8860759
4-ethyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7594494
4-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 46272074
5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid
CID 70662923
4-methoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3859030
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 97226753
4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711834

Frequently Asked Questions

What is the IUPAC name of N-[2-iodo-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-[2-iodo-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 67034634) is N-[2-iodo-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-[2-iodo-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-[2-iodo-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is CN1CCOc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3I)cc21.
What is the InChIKey of N-[2-iodo-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is ZWWVPCGNUXCVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3IN2O3S/c1-22-6-7-25-15-5-3-11(9-14(15)22)26(23,24)21-13-4-2-10(8-12(13)20)16(17,18)19/h2-5,8-9,21H,6-7H2,1H3.
What are the key properties of N-[2-iodo-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
N-[2-iodo-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 498.26 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-iodo-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 67034634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).