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

C17H16ClIN2O4S — CID 92672997

IUPAC(2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1cc(I)ccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C17H16ClIN2O4S/c1-10-7-12(19)4-5-13(10)20-17(22)16-9-21(26(2,23)24)14-8-11(18)3-6-15(14)25-16/h3-8,16H,9H2,1-2H3,(H,20,22)/t16-/m1/s1
InChIKeyRRNLYRPVILGHGT-MRXNPFEDSA-N
MW506.75 g/mol
LogP3.42
Rot. Bonds3

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

(2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 92672997) has the molecular formula C17H16ClIN2O4S and a molecular weight of 506.75 g/mol. Its IUPAC name is (2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID92672997
Molecular FormulaC17H16ClIN2O4S
Molecular Weight506.75 g/mol
Exact Mass505.96
IUPAC Name(2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1cc(I)ccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C17H16ClIN2O4S/c1-10-7-12(19)4-5-13(10)20-17(22)16-9-21(26(2,23)24)14-8-11(18)3-6-15(14)25-16/h3-8,16H,9H2,1-2H3,(H,20,22)/t16-/m1/s1
InChIKeyRRNLYRPVILGHGT-MRXNPFEDSA-N
XLogP3.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.75
LogP ≤ 53.42
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-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43923873
(2R)-6-chloro-N-(2,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490360
(2S)-6-chloro-N-(4-iodophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490863
(2R)-6-chloro-N-(2,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490386
(2S)-N-(2,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490357
(2S)-6-chloro-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491385
(2S)-6-chloro-N-(3,5-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490909
methyl 3-[[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4-methylbenzoate
CID 92671991
N-(2-benzoyl-4-chlorophenyl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43885553
(2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492267
(2R)-6-chloro-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490328
6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43926090

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 92672997) is (2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1cc(I)ccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RRNLYRPVILGHGT-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16ClIN2O4S/c1-10-7-12(19)4-5-13(10)20-17(22)16-9-21(26(2,23)24)14-8-11(18)3-6-15(14)25-16/h3-8,16H,9H2,1-2H3,(H,20,22)/t16-/m1/s1.
What are the key properties of (2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 506.75 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 92672997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).