6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane

C30H31ClI4N6O8S2 — CID 165094674

IUPAC6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane
SMILESCOCc1cc2onc(N)c2cc1C.COCc1cc2onc(NS(=O)(=O)c3cccnc3)c2cc1C.II(I)I.O=S(=O)(Cl)c1cccnc1
InChIInChI=1S/C15H15N3O4S.C10H12N2O2.C5H4ClNO2S.I4/c1-10-6-13-14(7-11(10)9-21-2)22-17-15(13)18-23(19,20)12-4-3-5-16-8-12;1-6-3-8-9(14-12-10(8)11)4-7(6)5-13-2;6-10(8,9)5-2-1-3-7-4-5;1-4(2)3/h3-8H,9H2,1-2H3,(H,17,18);3-4H,5H2,1-2H3,(H2,11,12);1-4H;
InChIKeyXHGURLUFSAOMIM-UHFFFAOYSA-N
MW1210.81 g/mol
LogP8.90
Rot. Bonds8

About 6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane

6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane (PubChem CID 165094674) has the molecular formula C30H31ClI4N6O8S2 and a molecular weight of 1210.81 g/mol. Its IUPAC name is 6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane.

Molecular Properties

Compound Name6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane
PubChem CID165094674
Molecular FormulaC30H31ClI4N6O8S2
Molecular Weight1210.81 g/mol
Exact Mass1209.75
IUPAC Name6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane
SMILESCOCc1cc2onc(N)c2cc1C.COCc1cc2onc(NS(=O)(=O)c3cccnc3)c2cc1C.II(I)I.O=S(=O)(Cl)c1cccnc1
InChIInChI=1S/C15H15N3O4S.C10H12N2O2.C5H4ClNO2S.I4/c1-10-6-13-14(7-11(10)9-21-2)22-17-15(13)18-23(19,20)12-4-3-5-16-8-12;1-6-3-8-9(14-12-10(8)11)4-7(6)5-13-2;6-10(8,9)5-2-1-3-7-4-5;1-4(2)3/h3-8H,9H2,1-2H3,(H,17,18);3-4H,5H2,1-2H3,(H2,11,12);1-4H;
InChIKeyXHGURLUFSAOMIM-UHFFFAOYSA-N
XLogP8.90
TPSA202.63 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.81
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane with MolForge

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Related Compounds

N-[8-(difluoromethoxy)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-2-methoxypyridine-3-sulfonamide
CID 176415152
6-methoxy-N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide
CID 146288983
6-(methoxymethyl)-N-[(6-methoxy-3-pyridinyl)sulfanyl]-5-methyl-1,2-benzoxazol-3-amine
CID 146288984
N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide
CID 146289012
6-(methoxymethyl)-5-methyl-N-pyridin-3-ylsulfanyl-1,2-benzoxazol-3-amine
CID 146289014
6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-lambda3-iodane
CID 160247428
6-methoxy-N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;6-methoxypyridine-3-sulfonyl chloride;triiodo-lambda3-iodane
CID 161276980
6-methoxy-N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;6-methoxypyridine-3-sulfonyl chloride;triiodo-lambda3-iodane
CID 165011811
2-[6-(Methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide
CID 176379561

Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane?
The IUPAC name of 6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane (CID 165094674) is 6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane.
What is the SMILES notation for 6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane?
The canonical SMILES for 6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane is COCc1cc2onc(N)c2cc1C.COCc1cc2onc(NS(=O)(=O)c3cccnc3)c2cc1C.II(I)I.O=S(=O)(Cl)c1cccnc1.
What is the InChIKey of 6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane?
The InChIKey is XHGURLUFSAOMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S.C10H12N2O2.C5H4ClNO2S.I4/c1-10-6-13-14(7-11(10)9-21-2)22-17-15(13)18-23(19,20)12-4-3-5-16-8-12;1-6-3-8-9(14-12-10(8)11)4-7(6)5-13-2;6-10(8,9)5-2-1-3-7-4-5;1-4(2)3/h3-8H,9H2,1-2H3,(H,17,18);3-4H,5H2,1-2H3,(H2,11,12);1-4H;.
What are the key properties of 6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane?
6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane has a molecular weight of 1210.81 g/mol, XLogP of 8.90, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-amine;N-[6-(methoxymethyl)-5-methyl-1,2-benzoxazol-3-yl]pyridine-3-sulfonamide;pyridine-3-sulfonyl chloride;triiodo-λ3-iodane is sourced from PubChem (CID 165094674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).