3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate

C16H19N3O4S — CID 3236724

IUPAC3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate
SMILESCc1ccc(S(=O)(=O)NCCCOC(=O)Nc2ccncc2)cc1
InChIInChI=1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)
InChIKeyITYCDQJBLCTIID-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.31
Rot. Bonds7

About 3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate

3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate (PubChem CID 3236724) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate
PubChem CID3236724
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate
SMILESCc1ccc(S(=O)(=O)NCCCOC(=O)Nc2ccncc2)cc1
InChIInChI=1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)
InChIKeyITYCDQJBLCTIID-UHFFFAOYSA-N
XLogP2.31
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate (CID 3236724) is 3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate is Cc1ccc(S(=O)(=O)NCCCOC(=O)Nc2ccncc2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate?
The InChIKey is ITYCDQJBLCTIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate?
3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate has a molecular weight of 349.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate is sourced from PubChem (CID 3236724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).