6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H22Cl2N2O4S — CID 43926090

IUPAC6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccc(Cl)cc1Cl)O2
InChIInChI=1S/C20H22Cl2N2O4S/c1-20(2,3)12-5-8-17-16(9-12)24(29(4,26)27)11-18(28-17)19(25)23-15-7-6-13(21)10-14(15)22/h5-10,18H,11H2,1-4H3,(H,23,25)
InChIKeySASQUJHOYUPMKF-UHFFFAOYSA-N
MW457.38 g/mol
LogP4.46
Rot. Bonds3

About 6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43926090) has the molecular formula C20H22Cl2N2O4S and a molecular weight of 457.38 g/mol. Its IUPAC name is 6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43926090
Molecular FormulaC20H22Cl2N2O4S
Molecular Weight457.38 g/mol
Exact Mass456.07
IUPAC Name6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccc(Cl)cc1Cl)O2
InChIInChI=1S/C20H22Cl2N2O4S/c1-20(2,3)12-5-8-17-16(9-12)24(29(4,26)27)11-18(28-17)19(25)23-15-7-6-13(21)10-14(15)22/h5-10,18H,11H2,1-4H3,(H,23,25)
InChIKeySASQUJHOYUPMKF-UHFFFAOYSA-N
XLogP4.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate
CID 43925130
(2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490799
N-(4-acetamidophenyl)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924277
(2R)-6-chloro-N-(2,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490360
(2S)-6-chloro-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491385
(2R)-N-tert-butyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28631176
N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43926091
(2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492115
(2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672997
(2S)-6-chloro-N-(3,5-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490909
6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919293
(2R)-6-chloro-N-(2,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490386

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43926090) is 6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)Nc1ccc(Cl)cc1Cl)O2.
What is the InChIKey of 6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is SASQUJHOYUPMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4S/c1-20(2,3)12-5-8-17-16(9-12)24(29(4,26)27)11-18(28-17)19(25)23-15-7-6-13(21)10-14(15)22/h5-10,18H,11H2,1-4H3,(H,23,25).
What are the key properties of 6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 457.38 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43926090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).