4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide

C37H39ClN8O5S4 — CID 162241839

IUPAC4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(Cn1ccc2cc(Cl)cnc21)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.O=S(=O)(Nc1nccs1)c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C23H22ClN5O3S2.C14H17N3O2S2/c24-19-13-18-7-11-29(22(18)26-14-19)15-21(30)28-9-5-17(6-10-28)16-1-3-20(4-2-16)34(31,32)27-23-25-8-12-33-23;18-21(19,17-14-16-9-10-20-14)13-3-1-11(2-4-13)12-5-7-15-8-6-12/h1-4,7-8,11-14,17H,5-6,9-10,15H2,(H,25,27);1-4,9-10,12,15H,5-8H2,(H,16,17)
InChIKeyZWUQAJQFPSYREZ-UHFFFAOYSA-N
MW839.49 g/mol
LogP6.76
Rot. Bonds10

About 4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 162241839) has the molecular formula C37H39ClN8O5S4 and a molecular weight of 839.49 g/mol. Its IUPAC name is 4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID162241839
Molecular FormulaC37H39ClN8O5S4
Molecular Weight839.49 g/mol
Exact Mass838.16
IUPAC Name4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(Cn1ccc2cc(Cl)cnc21)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.O=S(=O)(Nc1nccs1)c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C23H22ClN5O3S2.C14H17N3O2S2/c24-19-13-18-7-11-29(22(18)26-14-19)15-21(30)28-9-5-17(6-10-28)16-1-3-20(4-2-16)34(31,32)27-23-25-8-12-33-23;18-21(19,17-14-16-9-10-20-14)13-3-1-11(2-4-13)12-5-7-15-8-6-12/h1-4,7-8,11-14,17H,5-6,9-10,15H2,(H,25,27);1-4,9-10,12,15H,5-8H2,(H,16,17)
InChIKeyZWUQAJQFPSYREZ-UHFFFAOYSA-N
XLogP6.76
TPSA168.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.49
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 162241839) is 4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C(Cn1ccc2cc(Cl)cnc21)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.O=S(=O)(Nc1nccs1)c1ccc(C2CCNCC2)cc1.
What is the InChIKey of 4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is ZWUQAJQFPSYREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3S2.C14H17N3O2S2/c24-19-13-18-7-11-29(22(18)26-14-19)15-21(30)28-9-5-17(6-10-28)16-1-3-20(4-2-16)34(31,32)27-23-25-8-12-33-23;18-21(19,17-14-16-9-10-20-14)13-3-1-11(2-4-13)12-5-7-15-8-6-12/h1-4,7-8,11-14,17H,5-6,9-10,15H2,(H,25,27);1-4,9-10,12,15H,5-8H2,(H,16,17).
What are the key properties of 4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 839.49 g/mol, XLogP of 6.76, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-piperidin-4-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 162241839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).