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

C23H28N2O5S — CID 133209804

IUPAC6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCC1(c3ccccc3)CCOCC1)O2
InChIInChI=1S/C23H28N2O5S/c1-17-8-9-20-19(14-17)25(31(2,27)28)15-21(30-20)22(26)24-16-23(10-12-29-13-11-23)18-6-4-3-5-7-18/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,24,26)
InChIKeyJKRLCYNUJCYIQD-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.39
Rot. Bonds5

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

6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133209804) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133209804
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCC1(c3ccccc3)CCOCC1)O2
InChIInChI=1S/C23H28N2O5S/c1-17-8-9-20-19(14-17)25(31(2,27)28)15-21(30-20)22(26)24-16-23(10-12-29-13-11-23)18-6-4-3-5-7-18/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,24,26)
InChIKeyJKRLCYNUJCYIQD-UHFFFAOYSA-N
XLogP2.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133161015
5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 133210536
4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133161491
(2R)-N-[2-(4-chlorophenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064724
N-(2,6-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919210
(2S)-N-[(4-fluorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023950
N-tert-butyl-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918481
(2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020979
(2R)-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491307
(2S)-N-cyclopentyl-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490133
N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43921014
(2R)-6-methyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94021238

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133209804) is 6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCC1(c3ccccc3)CCOCC1)O2.
What is the InChIKey of 6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JKRLCYNUJCYIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-17-8-9-20-19(14-17)25(31(2,27)28)15-21(30-20)22(26)24-16-23(10-12-29-13-11-23)18-6-4-3-5-7-18/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,24,26).
What are the key properties of 6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 444.55 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133209804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).