N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide

C22H26N6O2S2 — CID 66801053

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1c[nH]c2ncccc12
InChIInChI=1S/C22H26N6O2S2/c29-32(30,20-16-24-21-18(20)7-5-9-23-21)25-10-3-4-11-27-12-14-28(15-13-27)22-17-6-1-2-8-19(17)31-26-22/h1-2,5-9,16,25H,3-4,10-15H2,(H,23,24)
InChIKeyLMQPRAUYEQZDEY-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.05
Rot. Bonds8

About N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 66801053) has the molecular formula C22H26N6O2S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID66801053
Molecular FormulaC22H26N6O2S2
Molecular Weight470.62 g/mol
Exact Mass470.16
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1c[nH]c2ncccc12
InChIInChI=1S/C22H26N6O2S2/c29-32(30,20-16-24-21-18(20)7-5-9-23-21)25-10-3-4-11-27-12-14-28(15-13-27)22-17-6-1-2-8-19(17)31-26-22/h1-2,5-9,16,25H,3-4,10-15H2,(H,23,24)
InChIKeyLMQPRAUYEQZDEY-UHFFFAOYSA-N
XLogP3.05
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 66801053) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1c[nH]c2ncccc12.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is LMQPRAUYEQZDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S2/c29-32(30,20-16-24-21-18(20)7-5-9-23-21)25-10-3-4-11-27-12-14-28(15-13-27)22-17-6-1-2-8-19(17)31-26-22/h1-2,5-9,16,25H,3-4,10-15H2,(H,23,24).
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 470.62 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 66801053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).