3-[4-(benzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-cyclopentylbenzenesulfonamide

C22H27N5O4S2 — CID 656111

IUPAC3-[4-(benzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-cyclopentylbenzenesulfonamide
SMILESO=S(=O)(NC1CCCC1)c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1
InChIInChI=1S/C22H27N5O4S2/c28-32(29,24-17-6-1-2-7-17)19-8-5-9-20(16-19)33(30,31)26-14-12-18(13-15-26)27-22-11-4-3-10-21(22)23-25-27/h3-5,8-11,16-18,24H,1-2,6-7,12-15H2
InChIKeyOJYISAUOTBLSLB-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.68
Rot. Bonds6

About 3-[4-(benzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-cyclopentylbenzenesulfonamide

3-[4-(benzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-cyclopentylbenzenesulfonamide (PubChem CID 656111) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-[4-(benzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-cyclopentylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(benzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-cyclopentylbenzenesulfonamide
PubChem CID656111
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC Name3-[4-(benzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-cyclopentylbenzenesulfonamide
SMILESO=S(=O)(NC1CCCC1)c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1
InChIInChI=1S/C22H27N5O4S2/c28-32(29,24-17-6-1-2-7-17)19-8-5-9-20(16-19)33(30,31)26-14-12-18(13-15-26)27-22-11-4-3-10-21(22)23-25-27/h3-5,8-11,16-18,24H,1-2,6-7,12-15H2
InChIKeyOJYISAUOTBLSLB-UHFFFAOYSA-N
XLogP2.68
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-cyclopentylbenzenesulfonamide?
The IUPAC name of 3-[4-(benzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-cyclopentylbenzenesulfonamide (CID 656111) is 3-[4-(benzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-cyclopentylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(benzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-cyclopentylbenzenesulfonamide?
The canonical SMILES for 3-[4-(benzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-cyclopentylbenzenesulfonamide is O=S(=O)(NC1CCCC1)c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1.
What is the InChIKey of 3-[4-(benzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-cyclopentylbenzenesulfonamide?
The InChIKey is OJYISAUOTBLSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c28-32(29,24-17-6-1-2-7-17)19-8-5-9-20(16-19)33(30,31)26-14-12-18(13-15-26)27-22-11-4-3-10-21(22)23-25-27/h3-5,8-11,16-18,24H,1-2,6-7,12-15H2.
What are the key properties of 3-[4-(benzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-cyclopentylbenzenesulfonamide?
3-[4-(benzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-cyclopentylbenzenesulfonamide has a molecular weight of 489.62 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-cyclopentylbenzenesulfonamide is sourced from PubChem (CID 656111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).