2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene

C14H13N3O2S — CID 122443410

IUPAC2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccc(C)c(N=[N+]=[N-])c2)cc1
InChIInChI=1S/C14H13N3O2S/c1-10-3-6-12(7-4-10)20(18,19)13-8-5-11(2)14(9-13)16-17-15/h3-9H,1-2H3
InChIKeyAWQQWCMHSIRDEI-UHFFFAOYSA-N
MW287.34 g/mol
LogP4.08
Rot. Bonds3

About 2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene

2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene (PubChem CID 122443410) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene.

Molecular Properties

Compound Name2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene
PubChem CID122443410
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccc(C)c(N=[N+]=[N-])c2)cc1
InChIInChI=1S/C14H13N3O2S/c1-10-3-6-12(7-4-10)20(18,19)13-8-5-11(2)14(9-13)16-17-15/h3-9H,1-2H3
InChIKeyAWQQWCMHSIRDEI-UHFFFAOYSA-N
XLogP4.08
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-azido-4-methylbenzenesulfonate
CID 169326062
pentyl 3-azido-4-methylbenzenesulfonate
CID 90285666
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
3-azido-4-methylbenzenesulfinate
CID 57213672
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene
CID 3090076
N-diazo-4-methylbenzenesulfonamide
CID 13661
2-azido-4-methylbenzenesulfonic acid
CID 21159589

Frequently Asked Questions

What is the IUPAC name of 2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene?
The IUPAC name of 2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene (CID 122443410) is 2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene.
What is the SMILES notation for 2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene?
The canonical SMILES for 2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene is Cc1ccc(S(=O)(=O)c2ccc(C)c(N=[N+]=[N-])c2)cc1.
What is the InChIKey of 2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene?
The InChIKey is AWQQWCMHSIRDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10-3-6-12(7-4-10)20(18,19)13-8-5-11(2)14(9-13)16-17-15/h3-9H,1-2H3.
What are the key properties of 2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene?
2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene has a molecular weight of 287.34 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene is sourced from PubChem (CID 122443410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).