4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C26H29N5O3S2 — CID 89403970

IUPAC4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc2c(ccn2C(C)C(=O)N2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2C)c1
InChIInChI=1S/C26H29N5O3S2/c1-18-4-9-24-21(16-18)10-12-31(24)20(3)25(32)30-14-13-29(17-19(30)2)22-5-7-23(8-6-22)36(33,34)28-26-27-11-15-35-26/h4-12,15-16,19-20H,13-14,17H2,1-3H3,(H,27,28)
InChIKeyBRODMYFVJWHFGP-UHFFFAOYSA-N
MW523.68 g/mol
LogP4.51
Rot. Bonds6

About 4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 89403970) has the molecular formula C26H29N5O3S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID89403970
Molecular FormulaC26H29N5O3S2
Molecular Weight523.68 g/mol
Exact Mass523.17
IUPAC Name4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc2c(ccn2C(C)C(=O)N2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2C)c1
InChIInChI=1S/C26H29N5O3S2/c1-18-4-9-24-21(16-18)10-12-31(24)20(3)25(32)30-14-13-29(17-19(30)2)22-5-7-23(8-6-22)36(33,34)28-26-27-11-15-35-26/h4-12,15-16,19-20H,13-14,17H2,1-3H3,(H,27,28)
InChIKeyBRODMYFVJWHFGP-UHFFFAOYSA-N
XLogP4.51
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 89403970) is 4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1ccc2c(ccn2C(C)C(=O)N2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2C)c1.
What is the InChIKey of 4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is BRODMYFVJWHFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S2/c1-18-4-9-24-21(16-18)10-12-31(24)20(3)25(32)30-14-13-29(17-19(30)2)22-5-7-23(8-6-22)36(33,34)28-26-27-11-15-35-26/h4-12,15-16,19-20H,13-14,17H2,1-3H3,(H,27,28).
What are the key properties of 4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 523.68 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 89403970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).