N-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide

C21H21N7O3S — CID 164791167

IUPACN-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILES[C-]#[N+]c1cnc2[nH]ccc2c1N[C@H]1CC(NS(=O)(=O)c2cccc3nonc23)C[C@H]1CC
InChIInChI=1S/C21H21N7O3S/c1-3-12-9-13(28-32(29,30)18-6-4-5-15-20(18)27-31-26-15)10-16(12)25-19-14-7-8-23-21(14)24-11-17(19)22-2/h4-8,11-13,16,28H,3,9-10H2,1H3,(H2,23,24,25)/t12-,13?,16+/m1/s1
InChIKeyXVOYHDMLHXPNNN-LRRQEPCHSA-N
MW451.51 g/mol
LogP3.60
Rot. Bonds6

About N-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide

N-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 164791167) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID164791167
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC NameN-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILES[C-]#[N+]c1cnc2[nH]ccc2c1N[C@H]1CC(NS(=O)(=O)c2cccc3nonc23)C[C@H]1CC
InChIInChI=1S/C21H21N7O3S/c1-3-12-9-13(28-32(29,30)18-6-4-5-15-20(18)27-31-26-15)10-16(12)25-19-14-7-8-23-21(14)24-11-17(19)22-2/h4-8,11-13,16,28H,3,9-10H2,1H3,(H2,23,24,25)/t12-,13?,16+/m1/s1
InChIKeyXVOYHDMLHXPNNN-LRRQEPCHSA-N
XLogP3.60
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide with MolForge

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Related Compounds

N-[4-(2-methylbutan-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 17377916
N-[(3S)-1,1-dioxothiolan-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 7189339
N-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 158991391
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 99586180
3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide
CID 155599791
N-phenyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 6467616
N-octyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 19681346
N-(1H-pyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 75393074
N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22774384
N-[2-(dimethylamino)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 25238444
N-cyclohexyl-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 71258218
N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22774651

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 164791167) is N-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide is [C-]#[N+]c1cnc2[nH]ccc2c1N[C@H]1CC(NS(=O)(=O)c2cccc3nonc23)C[C@H]1CC.
What is the InChIKey of N-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is XVOYHDMLHXPNNN-LRRQEPCHSA-N. The full InChI is InChI=1S/C21H21N7O3S/c1-3-12-9-13(28-32(29,30)18-6-4-5-15-20(18)27-31-26-15)10-16(12)25-19-14-7-8-23-21(14)24-11-17(19)22-2/h4-8,11-13,16,28H,3,9-10H2,1H3,(H2,23,24,25)/t12-,13?,16+/m1/s1.
What are the key properties of N-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide?
N-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 451.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 164791167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).