7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C29H28N2O5S — CID 133220542

IUPAC7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)NCCOc3cccc4ccccc34)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C29H28N2O5S/c1-20-10-13-23(14-11-20)37(33,34)31-19-28(36-27-18-21(2)12-15-25(27)31)29(32)30-16-17-35-26-9-5-7-22-6-3-4-8-24(22)26/h3-15,18,28H,16-17,19H2,1-2H3,(H,30,32)
InChIKeyIQULVJABCQAJLL-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.61
Rot. Bonds7

About 7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133220542) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is 7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133220542
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Name7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)NCCOc3cccc4ccccc34)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C29H28N2O5S/c1-20-10-13-23(14-11-20)37(33,34)31-19-28(36-27-18-21(2)12-15-25(27)31)29(32)30-16-17-35-26-9-5-7-22-6-3-4-8-24(22)26/h3-15,18,28H,16-17,19H2,1-2H3,(H,30,32)
InChIKeyIQULVJABCQAJLL-UHFFFAOYSA-N
XLogP4.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.61
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

4-(4-methoxyphenyl)sulfonyl-7-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133231280
N-[2-(2-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133252226
(2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065321
(2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125071477
N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133234448
4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235946
(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125079431
N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133165960
N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166101
(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080927
4-(benzenesulfonyl)-7-methyl-N-(naphthalen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133218852
4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133231278

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133220542) is 7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC(C(=O)NCCOc3cccc4ccccc34)Oc3cc(C)ccc32)cc1.
What is the InChIKey of 7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is IQULVJABCQAJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-20-10-13-23(14-11-20)37(33,34)31-19-28(36-27-18-21(2)12-15-25(27)31)29(32)30-16-17-35-26-9-5-7-22-6-3-4-8-24(22)26/h3-15,18,28H,16-17,19H2,1-2H3,(H,30,32).
What are the key properties of 7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133220542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).