4-(3,5-dimethylpyrazol-1-yl)-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide

C29H25N5O3S2 — CID 73296861

IUPAC4-(3,5-dimethylpyrazol-1-yl)-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
SMILESCc1cc(C)n(-c2ccc(S(=O)(=O)Nc3cncc(-c4ccc(-c5ccc6c(c5)CN(C)C6=O)s4)c3)cc2)n1
InChIInChI=1S/C29H25N5O3S2/c1-18-12-19(2)34(31-18)24-5-7-25(8-6-24)39(36,37)32-23-14-21(15-30-16-23)28-11-10-27(38-28)20-4-9-26-22(13-20)17-33(3)29(26)35/h4-16,32H,17H2,1-3H3
InChIKeyUHITYSUIBZMORF-UHFFFAOYSA-N
MW555.69 g/mol
LogP5.67
Rot. Bonds6

About 4-(3,5-dimethylpyrazol-1-yl)-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide

4-(3,5-dimethylpyrazol-1-yl)-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 73296861) has the molecular formula C29H25N5O3S2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID73296861
Molecular FormulaC29H25N5O3S2
Molecular Weight555.69 g/mol
Exact Mass555.14
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
SMILESCc1cc(C)n(-c2ccc(S(=O)(=O)Nc3cncc(-c4ccc(-c5ccc6c(c5)CN(C)C6=O)s4)c3)cc2)n1
InChIInChI=1S/C29H25N5O3S2/c1-18-12-19(2)34(31-18)24-5-7-25(8-6-24)39(36,37)32-23-14-21(15-30-16-23)28-11-10-27(38-28)20-4-9-26-22(13-20)17-33(3)29(26)35/h4-16,32H,17H2,1-3H3
InChIKeyUHITYSUIBZMORF-UHFFFAOYSA-N
XLogP5.67
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide (CID 73296861) is 4-(3,5-dimethylpyrazol-1-yl)-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide is Cc1cc(C)n(-c2ccc(S(=O)(=O)Nc3cncc(-c4ccc(-c5ccc6c(c5)CN(C)C6=O)s4)c3)cc2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is UHITYSUIBZMORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3S2/c1-18-12-19(2)34(31-18)24-5-7-25(8-6-24)39(36,37)32-23-14-21(15-30-16-23)28-11-10-27(38-28)20-4-9-26-22(13-20)17-33(3)29(26)35/h4-16,32H,17H2,1-3H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
4-(3,5-dimethylpyrazol-1-yl)-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 555.69 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 73296861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).