N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine

C18H19N4O4S- — CID 170206885

IUPACN-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(NC3CCCC3)c(N([O-])O)cnc21
InChIInChI=1S/C18H19N4O4S/c23-22(24)16-12-19-18-15(17(16)20-13-6-4-5-7-13)10-11-21(18)27(25,26)14-8-2-1-3-9-14/h1-3,8-13,23H,4-7H2,(H,19,20)/q-1
InChIKeyTXTXYCJRRPDJPA-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.32
Rot. Bonds5

About N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine

N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine (PubChem CID 170206885) has the molecular formula C18H19N4O4S- and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine
PubChem CID170206885
Molecular FormulaC18H19N4O4S-
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC NameN-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(NC3CCCC3)c(N([O-])O)cnc21
InChIInChI=1S/C18H19N4O4S/c23-22(24)16-12-19-18-15(17(16)20-13-6-4-5-7-13)10-11-21(18)27(25,26)14-8-2-1-3-9-14/h1-3,8-13,23H,4-7H2,(H,19,20)/q-1
InChIKeyTXTXYCJRRPDJPA-UHFFFAOYSA-N
XLogP3.32
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one
CID 160695972
1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
CID 71212600
methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
CID 78042404
1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
CID 131730634
1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
CID 67346810
1-(benzenesulfonyl)-4-N-methylpyrrolo[2,3-b]pyridine-4,5-diamine
CID 177039469
tert-butyl N-[3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67345228
tert-butyl N-[(1R,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67352141
tert-butyl N-[3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67348748
1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
CID 58394971
3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile
CID 67342778
tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 67346675

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine?
The IUPAC name of N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine (CID 170206885) is N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine?
The canonical SMILES for N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine is O=S(=O)(c1ccccc1)n1ccc2c(NC3CCCC3)c(N([O-])O)cnc21.
What is the InChIKey of N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine?
The InChIKey is TXTXYCJRRPDJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N4O4S/c23-22(24)16-12-19-18-15(17(16)20-13-6-4-5-7-13)10-11-21(18)27(25,26)14-8-2-1-3-9-14/h1-3,8-13,23H,4-7H2,(H,19,20)/q-1.
What are the key properties of N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine?
N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine has a molecular weight of 387.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine is sourced from PubChem (CID 170206885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).