3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

C23H29N7O4S2 — CID 135149595

IUPAC3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2CCNCC2)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C23H29N7O4S2/c24-36(33,34)22-20(35(31,32)18-9-13-26-14-10-18)6-5-19(21(22)23-27-29-30-28-23)17-3-1-15(2-4-17)16-7-11-25-12-8-16/h1-6,16,18,25-26H,7-14H2,(H2,24,33,34)(H,27,28,29,30)
InChIKeyMMQDOCFJJIBSMW-UHFFFAOYSA-N
MW531.66 g/mol
LogP1.17
Rot. Bonds6

About 3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135149595) has the molecular formula C23H29N7O4S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135149595
Molecular FormulaC23H29N7O4S2
Molecular Weight531.66 g/mol
Exact Mass531.17
IUPAC Name3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2CCNCC2)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C23H29N7O4S2/c24-36(33,34)22-20(35(31,32)18-9-13-26-14-10-18)6-5-19(21(22)23-27-29-30-28-23)17-3-1-15(2-4-17)16-7-11-25-12-8-16/h1-6,16,18,25-26H,7-14H2,(H2,24,33,34)(H,27,28,29,30)
InChIKeyMMQDOCFJJIBSMW-UHFFFAOYSA-N
XLogP1.17
TPSA172.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135149595) is 3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1c(S(=O)(=O)C2CCNCC2)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is MMQDOCFJJIBSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4S2/c24-36(33,34)22-20(35(31,32)18-9-13-26-14-10-18)6-5-19(21(22)23-27-29-30-28-23)17-3-1-15(2-4-17)16-7-11-25-12-8-16/h1-6,16,18,25-26H,7-14H2,(H2,24,33,34)(H,27,28,29,30).
What are the key properties of 3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 531.66 g/mol, XLogP of 1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135149595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).