N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H18Cl2N2O4S — CID 43921014

IUPACN-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCc1ccc(Cl)cc1Cl)O2
InChIInChI=1S/C18H18Cl2N2O4S/c1-11-3-6-16-15(7-11)22(27(2,24)25)10-17(26-16)18(23)21-9-12-4-5-13(19)8-14(12)20/h3-8,17H,9-10H2,1-2H3,(H,21,23)
InChIKeyRBPYCODHVFFKGU-UHFFFAOYSA-N
MW429.33 g/mol
LogP3.15
Rot. Bonds4

About N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43921014) has the molecular formula C18H18Cl2N2O4S and a molecular weight of 429.33 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43921014
Molecular FormulaC18H18Cl2N2O4S
Molecular Weight429.33 g/mol
Exact Mass428.04
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCc1ccc(Cl)cc1Cl)O2
InChIInChI=1S/C18H18Cl2N2O4S/c1-11-3-6-16-15(7-11)22(27(2,24)25)10-17(26-16)18(23)21-9-12-4-5-13(19)8-14(12)20/h3-8,17H,9-10H2,1-2H3,(H,21,23)
InChIKeyRBPYCODHVFFKGU-UHFFFAOYSA-N
XLogP3.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28635302
(2R)-6-chloro-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28577537
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491270
(2R)-N-[2-(4-chlorophenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064724
(2R)-6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491583
6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43921930
(2S)-N-[3-(4-chlorophenyl)propyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020471
(2R)-6-chloro-4-methylsulfonyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072478
(2R)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30378887
(2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30378882
(2S)-N-[(4-fluorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023950

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43921014) is N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCc1ccc(Cl)cc1Cl)O2.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RBPYCODHVFFKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O4S/c1-11-3-6-16-15(7-11)22(27(2,24)25)10-17(26-16)18(23)21-9-12-4-5-13(19)8-14(12)20/h3-8,17H,9-10H2,1-2H3,(H,21,23).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 429.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43921014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).