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

C14H14N4O4S — CID 123184459

IUPAC4-(dihydroxyamino)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccnc2[nH]ccc12)c1ccc(N(O)O)cc1
InChIInChI=1S/C14H14N4O4S/c19-18(20)11-1-3-12(4-2-11)23(21,22)17-9-10-5-7-15-14-13(10)6-8-16-14/h1-8,17,19-20H,9H2,(H,15,16)
InChIKeyKRPQISUMDPFJJG-UHFFFAOYSA-N
MW334.36 g/mol
LogP1.63
Rot. Bonds5

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

4-(dihydroxyamino)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 123184459) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is 4-(dihydroxyamino)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(dihydroxyamino)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzenesulfonamide
PubChem CID123184459
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Name4-(dihydroxyamino)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccnc2[nH]ccc12)c1ccc(N(O)O)cc1
InChIInChI=1S/C14H14N4O4S/c19-18(20)11-1-3-12(4-2-11)23(21,22)17-9-10-5-7-15-14-13(10)6-8-16-14/h1-8,17,19-20H,9H2,(H,15,16)
InChIKeyKRPQISUMDPFJJG-UHFFFAOYSA-N
XLogP1.63
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 44591531
N-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648916
4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzamide
CID 134793219
3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one
CID 71555000
N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide
CID 117078224
2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pentan-1-ol
CID 166205040
4-propan-2-yl-N-(quinolin-4-ylmethyl)benzenesulfonamide
CID 86042080
4-[2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]ethyl]benzenesulfonamide
CID 23648917
3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide
CID 166205015
4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide
CID 58086906
N-(1,3-benzodioxol-5-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide
CID 117078222
N,N-dimethyl-3-(quinolin-4-ylmethylsulfamoyl)benzamide
CID 77081152

Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxyamino)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(dihydroxyamino)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzenesulfonamide (CID 123184459) is 4-(dihydroxyamino)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(dihydroxyamino)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(dihydroxyamino)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzenesulfonamide is O=S(=O)(NCc1ccnc2[nH]ccc12)c1ccc(N(O)O)cc1.
What is the InChIKey of 4-(dihydroxyamino)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is KRPQISUMDPFJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c19-18(20)11-1-3-12(4-2-11)23(21,22)17-9-10-5-7-15-14-13(10)6-8-16-14/h1-8,17,19-20H,9H2,(H,15,16).
What are the key properties of 4-(dihydroxyamino)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzenesulfonamide?
4-(dihydroxyamino)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 334.36 g/mol, XLogP of 1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihydroxyamino)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 123184459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).