2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine

C15H13N3O5S — CID 9339179

IUPAC2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(Nc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])ccc2o1
InChIInChI=1S/C15H13N3O5S/c1-9-16-13-7-10(3-6-15(13)23-9)17-12-5-4-11(24(2,21)22)8-14(12)18(19)20/h3-8,17H,1-2H3
InChIKeyVBJPMUXCHGOQCK-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.19
Rot. Bonds4

About 2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine

2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine (PubChem CID 9339179) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine
PubChem CID9339179
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(Nc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])ccc2o1
InChIInChI=1S/C15H13N3O5S/c1-9-16-13-7-10(3-6-15(13)23-9)17-12-5-4-11(24(2,21)22)8-14(12)18(19)20/h3-8,17H,1-2H3
InChIKeyVBJPMUXCHGOQCK-UHFFFAOYSA-N
XLogP3.19
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine
CID 146338657
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113
2-cyclopropyl-1-methyl-N-(4-methylsulfonyl-2-nitrophenyl)benzimidazol-5-amine
CID 133406692
3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 7410317
N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine
CID 24606889
2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine
CID 28676165
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 9251273
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine
CID 115126647
4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine
CID 115125331
N,2-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 83537343

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine (CID 9339179) is 2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine is Cc1nc2cc(Nc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])ccc2o1.
What is the InChIKey of 2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine?
The InChIKey is VBJPMUXCHGOQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c1-9-16-13-7-10(3-6-15(13)23-9)17-12-5-4-11(24(2,21)22)8-14(12)18(19)20/h3-8,17H,1-2H3.
What are the key properties of 2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine?
2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine has a molecular weight of 347.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 9339179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).