4-(benzenesulfonyl)-N-prop-2-ynylaniline

C15H13NO2S — CID 10849733

IUPAC4-(benzenesulfonyl)-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H13NO2S/c1-2-12-16-13-8-10-15(11-9-13)19(17,18)14-6-4-3-5-7-14/h1,3-11,16H,12H2
InChIKeyXNYYREOGGSRWSD-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.56
Rot. Bonds4

About 4-(benzenesulfonyl)-N-prop-2-ynylaniline

4-(benzenesulfonyl)-N-prop-2-ynylaniline (PubChem CID 10849733) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-prop-2-ynylaniline.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-prop-2-ynylaniline
PubChem CID10849733
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name4-(benzenesulfonyl)-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H13NO2S/c1-2-12-16-13-8-10-15(11-9-13)19(17,18)14-6-4-3-5-7-14/h1,3-11,16H,12H2
InChIKeyXNYYREOGGSRWSD-UHFFFAOYSA-N
XLogP2.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-prop-2-ynylaniline?
The IUPAC name of 4-(benzenesulfonyl)-N-prop-2-ynylaniline (CID 10849733) is 4-(benzenesulfonyl)-N-prop-2-ynylaniline.
What is the SMILES notation for 4-(benzenesulfonyl)-N-prop-2-ynylaniline?
The canonical SMILES for 4-(benzenesulfonyl)-N-prop-2-ynylaniline is C#CCNc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-(benzenesulfonyl)-N-prop-2-ynylaniline?
The InChIKey is XNYYREOGGSRWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-2-12-16-13-8-10-15(11-9-13)19(17,18)14-6-4-3-5-7-14/h1,3-11,16H,12H2.
What are the key properties of 4-(benzenesulfonyl)-N-prop-2-ynylaniline?
4-(benzenesulfonyl)-N-prop-2-ynylaniline has a molecular weight of 271.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-prop-2-ynylaniline is sourced from PubChem (CID 10849733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).