N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide

C24H31N5O2S2 — CID 72699532

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cccnc1
InChIInChI=1S/C24H31N5O2S2/c30-33(31,21-4-3-12-25-18-21)27-20-9-7-19(8-10-20)11-13-28-14-16-29(17-15-28)24-22-5-1-2-6-23(22)32-26-24/h1-6,12,18-20,27H,7-11,13-17H2
InChIKeyZTKKAIYXNICILE-UHFFFAOYSA-N
MW485.68 g/mol
LogP3.74
Rot. Bonds7

About N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide (PubChem CID 72699532) has the molecular formula C24H31N5O2S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide
PubChem CID72699532
Molecular FormulaC24H31N5O2S2
Molecular Weight485.68 g/mol
Exact Mass485.19
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cccnc1
InChIInChI=1S/C24H31N5O2S2/c30-33(31,21-4-3-12-25-18-21)27-20-9-7-19(8-10-20)11-13-28-14-16-29(17-15-28)24-22-5-1-2-6-23(22)32-26-24/h1-6,12,18-20,27H,7-11,13-17H2
InChIKeyZTKKAIYXNICILE-UHFFFAOYSA-N
XLogP3.74
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide (CID 72699532) is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide is O=S(=O)(NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cccnc1.
What is the InChIKey of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide?
The InChIKey is ZTKKAIYXNICILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S2/c30-33(31,21-4-3-12-25-18-21)27-20-9-7-19(8-10-20)11-13-28-14-16-29(17-15-28)24-22-5-1-2-6-23(22)32-26-24/h1-6,12,18-20,27H,7-11,13-17H2.
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide?
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide has a molecular weight of 485.68 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide is sourced from PubChem (CID 72699532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).