4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C27H30N2O4S — CID 133220182

IUPAC4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)NC(C)c1cc(C)c(C)cc1C)O2
InChIInChI=1S/C27H30N2O4S/c1-17-11-12-25-24(13-17)29(34(31,32)22-9-7-6-8-10-22)16-26(33-25)27(30)28-21(5)23-15-19(3)18(2)14-20(23)4/h6-15,21,26H,16H2,1-5H3,(H,28,30)
InChIKeyZFKWZFLWQXBDBK-UHFFFAOYSA-N
MW478.61 g/mol
LogP4.75
Rot. Bonds5

About 4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133220182) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133220182
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)NC(C)c1cc(C)c(C)cc1C)O2
InChIInChI=1S/C27H30N2O4S/c1-17-11-12-25-24(13-17)29(34(31,32)22-9-7-6-8-10-22)16-26(33-25)27(30)28-21(5)23-15-19(3)18(2)14-20(23)4/h6-15,21,26H,16H2,1-5H3,(H,28,30)
InChIKeyZFKWZFLWQXBDBK-UHFFFAOYSA-N
XLogP4.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125079411
(2R)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125082587
4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133220060
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078893
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94024595
4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133186448
6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133220194
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678043
(2R)-6-chloro-4-methylsulfonyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125081339
(2R)-4-benzylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125085206
(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125087747
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28574380

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133220182) is 4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)NC(C)c1cc(C)c(C)cc1C)O2.
What is the InChIKey of 4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZFKWZFLWQXBDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-17-11-12-25-24(13-17)29(34(31,32)22-9-7-6-8-10-22)16-26(33-25)27(30)28-21(5)23-15-19(3)18(2)14-20(23)4/h6-15,21,26H,16H2,1-5H3,(H,28,30).
What are the key properties of 4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 478.61 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133220182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).