N,N-dimethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide

C24H21N3O3S2 — CID 3569907

IUPACN,N-dimethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C24H21N3O3S2/c1-26(2)32(29,30)21-13-10-18(11-14-21)22(28)15-12-19-17-27(20-7-4-3-5-8-20)25-24(19)23-9-6-16-31-23/h3-17H,1-2H3
InChIKeyPTSKZONAAOTJFD-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.75
Rot. Bonds7

About N,N-dimethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide

N,N-dimethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide (PubChem CID 3569907) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide
PubChem CID3569907
Molecular FormulaC24H21N3O3S2
Molecular Weight463.58 g/mol
Exact Mass463.10
IUPAC NameN,N-dimethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C24H21N3O3S2/c1-26(2)32(29,30)21-13-10-18(11-14-21)22(28)15-12-19-17-27(20-7-4-3-5-8-20)25-24(19)23-9-6-16-31-23/h3-17H,1-2H3
InChIKeyPTSKZONAAOTJFD-UHFFFAOYSA-N
XLogP4.75
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide (CID 3569907) is N,N-dimethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccs2)cc1.
What is the InChIKey of N,N-dimethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide?
The InChIKey is PTSKZONAAOTJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c1-26(2)32(29,30)21-13-10-18(11-14-21)22(28)15-12-19-17-27(20-7-4-3-5-8-20)25-24(19)23-9-6-16-31-23/h3-17H,1-2H3.
What are the key properties of N,N-dimethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide?
N,N-dimethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide has a molecular weight of 463.58 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]benzenesulfonamide is sourced from PubChem (CID 3569907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).