N-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H19IN2O4S — CID 43923873

IUPACN-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccc(I)cc1C)O2
InChIInChI=1S/C18H19IN2O4S/c1-11-4-7-16-15(8-11)21(26(3,23)24)10-17(25-16)18(22)20-14-6-5-13(19)9-12(14)2/h4-9,17H,10H2,1-3H3,(H,20,22)
InChIKeyCLSQCYSEBSTMSY-UHFFFAOYSA-N
MW486.33 g/mol
LogP3.07
Rot. Bonds3

About N-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43923873) has the molecular formula C18H19IN2O4S and a molecular weight of 486.33 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43923873
Molecular FormulaC18H19IN2O4S
Molecular Weight486.33 g/mol
Exact Mass486.01
IUPAC NameN-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccc(I)cc1C)O2
InChIInChI=1S/C18H19IN2O4S/c1-11-4-7-16-15(8-11)21(26(3,23)24)10-17(25-16)18(22)20-14-6-5-13(19)9-12(14)2/h4-9,17H,10H2,1-3H3,(H,20,22)
InChIKeyCLSQCYSEBSTMSY-UHFFFAOYSA-N
XLogP3.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 53.07
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

(2S)-N-(2,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490357
(2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672997
(2R)-6-chloro-N-(2,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490360
N-(2,6-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919210
6-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43922531
(2S)-N-(3,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490456
(2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490796
(2R)-6-chloro-N-(2,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490386
(2S)-N-cyclopentyl-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490133
N-(2-ethylsulfanylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46776853
methyl 2-methyl-3-[[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 93492166
(2R)-N-(2-ethylsulfanylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94025602

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43923873) is N-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccc(I)cc1C)O2.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CLSQCYSEBSTMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O4S/c1-11-4-7-16-15(8-11)21(26(3,23)24)10-17(25-16)18(22)20-14-6-5-13(19)9-12(14)2/h4-9,17H,10H2,1-3H3,(H,20,22).
What are the key properties of N-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 486.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43923873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).