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

C19H21ClN2O5S — CID 133235831

IUPACN-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCCOc1ccccc1Cl)O2
InChIInChI=1S/C19H21ClN2O5S/c1-13-7-8-17-15(11-13)22(28(2,24)25)12-18(27-17)19(23)21-9-10-26-16-6-4-3-5-14(16)20/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,23)
InChIKeyIVXZTIHFSYOYSR-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.37
Rot. Bonds6

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

N-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133235831) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133235831
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC NameN-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCCOc1ccccc1Cl)O2
InChIInChI=1S/C19H21ClN2O5S/c1-13-7-8-17-15(11-13)22(28(2,24)25)12-18(27-17)19(23)21-9-10-26-16-6-4-3-5-14(16)20/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,23)
InChIKeyIVXZTIHFSYOYSR-UHFFFAOYSA-N
XLogP2.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133234448
(2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020979
N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166082
N-[2-(4-tert-butylphenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235847
N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166101
(2R)-N-[2-(4-chlorophenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064724
(2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491095
(2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065321
(2R)-4-(benzenesulfonyl)-N-[2-(4-chlorophenoxy)ethyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065513
(2S)-N-[3-(4-chlorophenyl)propyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020471
N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43921014
4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133165267

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133235831) is N-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCCOc1ccccc1Cl)O2.
What is the InChIKey of N-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is IVXZTIHFSYOYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-13-7-8-17-15(11-13)22(28(2,24)25)12-18(27-17)19(23)21-9-10-26-16-6-4-3-5-14(16)20/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,23).
What are the key properties of N-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 424.91 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133235831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).