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

C20H23ClN2O4S — CID 93492022

IUPAC(2S)-6-chloro-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C20H23ClN2O4S/c1-4-13-7-6-8-14(5-2)19(13)22-20(24)18-12-23(28(3,25)26)16-11-15(21)9-10-17(16)27-18/h6-11,18H,4-5,12H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeySKLDXSPZYQMGEF-SFHVURJKSA-N
MW422.93 g/mol
LogP3.63
Rot. Bonds5

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

(2S)-6-chloro-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 93492022) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is (2S)-6-chloro-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-chloro-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID93492022
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name(2S)-6-chloro-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C20H23ClN2O4S/c1-4-13-7-6-8-14(5-2)19(13)22-20(24)18-12-23(28(3,25)26)16-11-15(21)9-10-17(16)27-18/h6-11,18H,4-5,12H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeySKLDXSPZYQMGEF-SFHVURJKSA-N
XLogP3.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-tert-butyl-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492024
(2S)-6-chloro-N-(4-ethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672870
(2S)-6-chloro-N-(3,5-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490909
(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28635302
(2R)-6-chloro-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490328
6-chloro-N-cyclopentyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 3370714
6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919791
(2S)-6-chloro-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491385
(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
(2S)-6-chloro-N-(4-iodophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490863
6-chloro-N-(3,4-difluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925030

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-chloro-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 93492022) is (2S)-6-chloro-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-chloro-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-chloro-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCc1cccc(CC)c1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-6-chloro-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is SKLDXSPZYQMGEF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-4-13-7-6-8-14(5-2)19(13)22-20(24)18-12-23(28(3,25)26)16-11-15(21)9-10-17(16)27-18/h6-11,18H,4-5,12H2,1-3H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (2S)-6-chloro-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-chloro-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 422.93 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 93492022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).