N-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide

C20H26N4O4S3 — CID 25119216

IUPACN-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide
SMILESO=S(=O)(NC1CCS(O)(O)C1)c1ccc(-c2ccnc3[nH]c(C4CCCNC4)cc23)s1
InChIInChI=1S/C20H26N4O4S3/c25-30(26)9-6-14(12-30)24-31(27,28)19-4-3-18(29-19)15-5-8-22-20-16(15)10-17(23-20)13-2-1-7-21-11-13/h3-5,8,10,13-14,21,24-26H,1-2,6-7,9,11-12H2,(H,22,23)
InChIKeyKNMPFFVMUYPSEC-UHFFFAOYSA-N
MW482.65 g/mol
LogP3.56
Rot. Bonds5

About N-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide

N-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide (PubChem CID 25119216) has the molecular formula C20H26N4O4S3 and a molecular weight of 482.65 g/mol. Its IUPAC name is N-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide
PubChem CID25119216
Molecular FormulaC20H26N4O4S3
Molecular Weight482.65 g/mol
Exact Mass482.11
IUPAC NameN-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide
SMILESO=S(=O)(NC1CCS(O)(O)C1)c1ccc(-c2ccnc3[nH]c(C4CCCNC4)cc23)s1
InChIInChI=1S/C20H26N4O4S3/c25-30(26)9-6-14(12-30)24-31(27,28)19-4-3-18(29-19)15-5-8-22-20-16(15)10-17(23-20)13-2-1-7-21-11-13/h3-5,8,10,13-14,21,24-26H,1-2,6-7,9,11-12H2,(H,22,23)
InChIKeyKNMPFFVMUYPSEC-UHFFFAOYSA-N
XLogP3.56
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide?
The IUPAC name of N-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide (CID 25119216) is N-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide is O=S(=O)(NC1CCS(O)(O)C1)c1ccc(-c2ccnc3[nH]c(C4CCCNC4)cc23)s1.
What is the InChIKey of N-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide?
The InChIKey is KNMPFFVMUYPSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S3/c25-30(26)9-6-14(12-30)24-31(27,28)19-4-3-18(29-19)15-5-8-22-20-16(15)10-17(23-20)13-2-1-7-21-11-13/h3-5,8,10,13-14,21,24-26H,1-2,6-7,9,11-12H2,(H,22,23).
What are the key properties of N-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide?
N-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide has a molecular weight of 482.65 g/mol, XLogP of 3.56, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 25119216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).