N-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide

C30H21NO2S2 — CID 176780177

IUPACN-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C(C#Cc1ccccc1)c1cccc2c1sc1ccccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H21NO2S2/c1-2-22-31(35(32,33)24-14-7-4-8-15-24)28(21-20-23-12-5-3-6-13-23)27-18-11-17-26-25-16-9-10-19-29(25)34-30(26)27/h1,3-19,28H,22H2
InChIKeyNDBSVYNYRRVZQM-UHFFFAOYSA-N
MW491.64 g/mol
LogP6.47
Rot. Bonds5

About N-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide

N-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 176780177) has the molecular formula C30H21NO2S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
PubChem CID176780177
Molecular FormulaC30H21NO2S2
Molecular Weight491.64 g/mol
Exact Mass491.10
IUPAC NameN-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C(C#Cc1ccccc1)c1cccc2c1sc1ccccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H21NO2S2/c1-2-22-31(35(32,33)24-14-7-4-8-15-24)28(21-20-23-12-5-3-6-13-23)27-18-11-17-26-25-16-9-10-19-29(25)34-30(26)27/h1,3-19,28H,22H2
InChIKeyNDBSVYNYRRVZQM-UHFFFAOYSA-N
XLogP6.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 56.47
H-Bond Donors ≤ 50
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 N-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of N-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide (CID 176780177) is N-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for N-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for N-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide is C#CCN(C(C#Cc1ccccc1)c1cccc2c1sc1ccccc12)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is NDBSVYNYRRVZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NO2S2/c1-2-22-31(35(32,33)24-14-7-4-8-15-24)28(21-20-23-12-5-3-6-13-23)27-18-11-17-26-25-16-9-10-19-29(25)34-30(26)27/h1,3-19,28H,22H2.
What are the key properties of N-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide?
N-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 491.64 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 176780177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).