3-[4-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C23H26N8O2S — CID 118266015

IUPAC3-[4-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCn1cncc1CN1CCC(c2ccc(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C23H26N8O2S/c1-30-15-25-13-19(30)14-31-11-9-17(10-12-31)16-5-7-18(8-6-16)20-3-2-4-21(34(24,32)33)22(20)23-26-28-29-27-23/h2-8,13,15,17H,9-12,14H2,1H3,(H2,24,32,33)(H,26,27,28,29)
InChIKeyRLZOHODUDHXSQG-UHFFFAOYSA-N
MW478.58 g/mol
LogP2.29
Rot. Bonds6

About 3-[4-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[4-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118266015) has the molecular formula C23H26N8O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 3-[4-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118266015
Molecular FormulaC23H26N8O2S
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC Name3-[4-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCn1cncc1CN1CCC(c2ccc(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C23H26N8O2S/c1-30-15-25-13-19(30)14-31-11-9-17(10-12-31)16-5-7-18(8-6-16)20-3-2-4-21(34(24,32)33)22(20)23-26-28-29-27-23/h2-8,13,15,17H,9-12,14H2,1H3,(H2,24,32,33)(H,26,27,28,29)
InChIKeyRLZOHODUDHXSQG-UHFFFAOYSA-N
XLogP2.29
TPSA135.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[4-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118266015) is 3-[4-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[4-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is Cn1cncc1CN1CCC(c2ccc(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of 3-[4-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is RLZOHODUDHXSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2S/c1-30-15-25-13-19(30)14-31-11-9-17(10-12-31)16-5-7-18(8-6-16)20-3-2-4-21(34(24,32)33)22(20)23-26-28-29-27-23/h2-8,13,15,17H,9-12,14H2,1H3,(H2,24,32,33)(H,26,27,28,29).
What are the key properties of 3-[4-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[4-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 478.58 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118266015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).