1-(3-azidopropylsulfonylmethyl)-3-methylbenzene

C11H15N3O2S — CID 62766412

IUPAC1-(3-azidopropylsulfonylmethyl)-3-methylbenzene
SMILESCc1cccc(CS(=O)(=O)CCCN=[N+]=[N-])c1
InChIInChI=1S/C11H15N3O2S/c1-10-4-2-5-11(8-10)9-17(15,16)7-3-6-13-14-12/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyCPYCCXNNVXPNAB-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.61
Rot. Bonds6

About 1-(3-azidopropylsulfonylmethyl)-3-methylbenzene

1-(3-azidopropylsulfonylmethyl)-3-methylbenzene (PubChem CID 62766412) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-(3-azidopropylsulfonylmethyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(3-azidopropylsulfonylmethyl)-3-methylbenzene
PubChem CID62766412
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name1-(3-azidopropylsulfonylmethyl)-3-methylbenzene
SMILESCc1cccc(CS(=O)(=O)CCCN=[N+]=[N-])c1
InChIInChI=1S/C11H15N3O2S/c1-10-4-2-5-11(8-10)9-17(15,16)7-3-6-13-14-12/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyCPYCCXNNVXPNAB-UHFFFAOYSA-N
XLogP2.61
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

1-(azidomethyl)-3-methylbenzene
CID 2736816
1-(2-azidoethylsulfonyl)-3-methylbenzene
CID 55138777
2,2-dimethyl-5-[(3-methylphenyl)methylsulfonyl]pentan-1-amine
CID 65263400
2-[(3-methylphenyl)methylsulfonyl]acetaldehyde
CID 66221981
1-(3-azidopropylsulfonyl)-4-methylbenzene
CID 61397135
1-azido-3-(3-methylphenyl)propan-2-one
CID 58498099
2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline
CID 62772139
1-azido-3-(2-methoxyethylsulfonyl)propane
CID 61396911
2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one
CID 79577406
N-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide
CID 167770994
1-methyl-4-[(3-methylphenyl)methylsulfonylmethyl]pyridin-2-one
CID 75461654
2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
CID 115558441

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropylsulfonylmethyl)-3-methylbenzene?
The IUPAC name of 1-(3-azidopropylsulfonylmethyl)-3-methylbenzene (CID 62766412) is 1-(3-azidopropylsulfonylmethyl)-3-methylbenzene.
What is the SMILES notation for 1-(3-azidopropylsulfonylmethyl)-3-methylbenzene?
The canonical SMILES for 1-(3-azidopropylsulfonylmethyl)-3-methylbenzene is Cc1cccc(CS(=O)(=O)CCCN=[N+]=[N-])c1.
What is the InChIKey of 1-(3-azidopropylsulfonylmethyl)-3-methylbenzene?
The InChIKey is CPYCCXNNVXPNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-10-4-2-5-11(8-10)9-17(15,16)7-3-6-13-14-12/h2,4-5,8H,3,6-7,9H2,1H3.
What are the key properties of 1-(3-azidopropylsulfonylmethyl)-3-methylbenzene?
1-(3-azidopropylsulfonylmethyl)-3-methylbenzene has a molecular weight of 253.33 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropylsulfonylmethyl)-3-methylbenzene is sourced from PubChem (CID 62766412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).