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

C29H23N3O3S2 — CID 3898073

IUPAC4-methyl-N-[4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)C=Cc3cn(-c4ccccc4)nc3-c3cccs3)cc2)cc1
InChIInChI=1S/C29H23N3O3S2/c1-21-9-16-26(17-10-21)37(34,35)31-24-14-11-22(12-15-24)27(33)18-13-23-20-32(25-6-3-2-4-7-25)30-29(23)28-8-5-19-36-28/h2-20,31H,1H3
InChIKeyMKSXGDOUWDZPHB-UHFFFAOYSA-N
MW525.66 g/mol
LogP6.61
Rot. Bonds8

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

4-methyl-N-[4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]phenyl]benzenesulfonamide (PubChem CID 3898073) has the molecular formula C29H23N3O3S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 4-methyl-N-[4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]phenyl]benzenesulfonamide
PubChem CID3898073
Molecular FormulaC29H23N3O3S2
Molecular Weight525.66 g/mol
Exact Mass525.12
IUPAC Name4-methyl-N-[4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)C=Cc3cn(-c4ccccc4)nc3-c3cccs3)cc2)cc1
InChIInChI=1S/C29H23N3O3S2/c1-21-9-16-26(17-10-21)37(34,35)31-24-14-11-22(12-15-24)27(33)18-13-23-20-32(25-6-3-2-4-7-25)30-29(23)28-8-5-19-36-28/h2-20,31H,1H3
InChIKeyMKSXGDOUWDZPHB-UHFFFAOYSA-N
XLogP6.61
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 56.61
H-Bond Donors ≤ 51
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 4-methyl-N-[4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]phenyl]benzenesulfonamide (CID 3898073) is 4-methyl-N-[4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)C=Cc3cn(-c4ccccc4)nc3-c3cccs3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]phenyl]benzenesulfonamide?
The InChIKey is MKSXGDOUWDZPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3S2/c1-21-9-16-26(17-10-21)37(34,35)31-24-14-11-22(12-15-24)27(33)18-13-23-20-32(25-6-3-2-4-7-25)30-29(23)28-8-5-19-36-28/h2-20,31H,1H3.
What are the key properties of 4-methyl-N-[4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]phenyl]benzenesulfonamide?
4-methyl-N-[4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]phenyl]benzenesulfonamide has a molecular weight of 525.66 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 3898073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).