(2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H24N2O4S — CID 125063059

IUPAC(2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)c1
InChIInChI=1S/C24H24N2O4S/c1-17-12-13-18(2)23(14-17)31(28,29)26-16-22(30-21-11-7-6-10-20(21)26)24(27)25-15-19-8-4-3-5-9-19/h3-14,22H,15-16H2,1-2H3,(H,25,27)/t22-/m1/s1
InChIKeyQLRFAVWSXKXNDQ-JOCHJYFZSA-N
MW436.53 g/mol
LogP3.58
Rot. Bonds5

About (2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125063059) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is (2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125063059
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name(2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)c1
InChIInChI=1S/C24H24N2O4S/c1-17-12-13-18(2)23(14-17)31(28,29)26-16-22(30-21-11-7-6-10-20(21)26)24(27)25-15-19-8-4-3-5-9-19/h3-14,22H,15-16H2,1-2H3,(H,25,27)/t22-/m1/s1
InChIKeyQLRFAVWSXKXNDQ-JOCHJYFZSA-N
XLogP3.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125049673
4-benzylsulfonyl-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53282998
(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080927
N-benzyl-4-[2-[(2,5-dimethylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133255069
(2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125049312
(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080696
(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080869
N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280784
N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239577
4-(benzenesulfonyl)-7-methyl-N-(naphthalen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133218852
N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43877009
(2R)-6-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491270

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125063059) is (2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(C)c(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)c1.
What is the InChIKey of (2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QLRFAVWSXKXNDQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-17-12-13-18(2)23(14-17)31(28,29)26-16-22(30-21-11-7-6-10-20(21)26)24(27)25-15-19-8-4-3-5-9-19/h3-14,22H,15-16H2,1-2H3,(H,25,27)/t22-/m1/s1.
What are the key properties of (2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125063059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).