4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide

C18H15N3O4S3 — CID 58086826

IUPAC4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1ccnc2[nH]ccc12)c1cc(S(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C18H15N3O4S3/c22-27(23,14-4-2-1-3-5-14)15-10-17(26-12-15)28(24,25)21-11-13-6-8-19-18-16(13)7-9-20-18/h1-10,12,21H,11H2,(H,19,20)
InChIKeyYTUXXMNUPGWZJD-UHFFFAOYSA-N
MW433.54 g/mol
LogP2.94
Rot. Bonds6

About 4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide

4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide (PubChem CID 58086826) has the molecular formula C18H15N3O4S3 and a molecular weight of 433.54 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide
PubChem CID58086826
Molecular FormulaC18H15N3O4S3
Molecular Weight433.54 g/mol
Exact Mass433.02
IUPAC Name4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1ccnc2[nH]ccc12)c1cc(S(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C18H15N3O4S3/c22-27(23,14-4-2-1-3-5-14)15-10-17(26-12-15)28(24,25)21-11-13-6-8-19-18-16(13)7-9-20-18/h1-10,12,21H,11H2,(H,19,20)
InChIKeyYTUXXMNUPGWZJD-UHFFFAOYSA-N
XLogP2.94
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide (CID 58086826) is 4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide is O=S(=O)(NCc1ccnc2[nH]ccc12)c1cc(S(=O)(=O)c2ccccc2)cs1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide?
The InChIKey is YTUXXMNUPGWZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S3/c22-27(23,14-4-2-1-3-5-14)15-10-17(26-12-15)28(24,25)21-11-13-6-8-19-18-16(13)7-9-20-18/h1-10,12,21H,11H2,(H,19,20).
What are the key properties of 4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide?
4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide has a molecular weight of 433.54 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 58086826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).