6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C17H17ClN2O4S2 — CID 43907847

IUPAC6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCSc1cccc(NC(=O)C2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1
InChIInChI=1S/C17H17ClN2O4S2/c1-25-13-5-3-4-12(9-13)19-17(21)16-10-20(26(2,22)23)14-8-11(18)6-7-15(14)24-16/h3-9,16H,10H2,1-2H3,(H,19,21)
InChIKeyQKZPXLSGTWXBAD-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.23
Rot. Bonds4

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

6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43907847) has the molecular formula C17H17ClN2O4S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43907847
Molecular FormulaC17H17ClN2O4S2
Molecular Weight412.92 g/mol
Exact Mass412.03
IUPAC Name6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCSc1cccc(NC(=O)C2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1
InChIInChI=1S/C17H17ClN2O4S2/c1-25-13-5-3-4-12(9-13)19-17(21)16-10-20(26(2,22)23)14-8-11(18)6-7-15(14)24-16/h3-9,16H,10H2,1-2H3,(H,19,21)
InChIKeyQKZPXLSGTWXBAD-UHFFFAOYSA-N
XLogP3.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080373
(2R)-6-chloro-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490328
6-chloro-N-(3,4-difluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925030
(2S)-6-chloro-N-(3,5-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490909
(2S)-6-chloro-N-(4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491401
6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925077
(2R)-6-chloro-4-methylsulfonyl-N-naphthalen-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28568245
(2S)-6-chloro-N-(4-iodophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490863
(2S)-6-chloro-N-(4-ethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672870
(2S)-6-chloro-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491385
(2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93488326
(2S)-6-chloro-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492022

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43907847) is 6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CSc1cccc(NC(=O)C2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1.
What is the InChIKey of 6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QKZPXLSGTWXBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4S2/c1-25-13-5-3-4-12(9-13)19-17(21)16-10-20(26(2,22)23)14-8-11(18)6-7-15(14)24-16/h3-9,16H,10H2,1-2H3,(H,19,21).
What are the key properties of 6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 412.92 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43907847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).