4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide

C20H18N4O2S — CID 58086906

IUPAC4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide
SMILESNc1cccc(-c2ccc(S(=O)(=O)NCc3c[nH]c4ncccc34)cc2)c1
InChIInChI=1S/C20H18N4O2S/c21-17-4-1-3-15(11-17)14-6-8-18(9-7-14)27(25,26)24-13-16-12-23-20-19(16)5-2-10-22-20/h1-12,24H,13,21H2,(H,22,23)
InChIKeyKJUAISBHRTWVQV-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.29
Rot. Bonds5

About 4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide

4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 58086906) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID58086906
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide
SMILESNc1cccc(-c2ccc(S(=O)(=O)NCc3c[nH]c4ncccc34)cc2)c1
InChIInChI=1S/C20H18N4O2S/c21-17-4-1-3-15(11-17)14-6-8-18(9-7-14)27(25,26)24-13-16-12-23-20-19(16)5-2-10-22-20/h1-12,24H,13,21H2,(H,22,23)
InChIKeyKJUAISBHRTWVQV-UHFFFAOYSA-N
XLogP3.29
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 86306050
CID 86306050
CID 25118862
CID 25118862
CID 59744451
CID 59744451
CID 60155996
CID 60155996
CID 71277531
CID 71277531
CID 123132899
CID 123132899
CID 23652981
CID 23652981
CID 57095243
CID 57095243
CID 67156504
CID 67156504
CID 67995956
CID 67995956
CID 67996169
CID 67996169
CID 67996291
CID 67996291

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide (CID 58086906) is 4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide is Nc1cccc(-c2ccc(S(=O)(=O)NCc3c[nH]c4ncccc34)cc2)c1.
What is the InChIKey of 4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is KJUAISBHRTWVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c21-17-4-1-3-15(11-17)14-6-8-18(9-7-14)27(25,26)24-13-16-12-23-20-19(16)5-2-10-22-20/h1-12,24H,13,21H2,(H,22,23).
What are the key properties of 4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide?
4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 378.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 58086906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).