N-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide

C14H11N5O3S — CID 171460827

IUPACN-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide
SMILESN#CC1(NS(=O)(=O)c2ccc3c(c2)[nH]c2nc[nH]c(=O)c23)CC1
InChIInChI=1S/C14H11N5O3S/c15-6-14(3-4-14)19-23(21,22)8-1-2-9-10(5-8)18-12-11(9)13(20)17-7-16-12/h1-2,5,7,19H,3-4H2,(H2,16,17,18,20)
InChIKeyIHACVRKJCHEVRG-UHFFFAOYSA-N
MW329.34 g/mol
LogP0.74
Rot. Bonds3

About N-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide

N-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide (PubChem CID 171460827) has the molecular formula C14H11N5O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide
PubChem CID171460827
Molecular FormulaC14H11N5O3S
Molecular Weight329.34 g/mol
Exact Mass329.06
IUPAC NameN-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide
SMILESN#CC1(NS(=O)(=O)c2ccc3c(c2)[nH]c2nc[nH]c(=O)c23)CC1
InChIInChI=1S/C14H11N5O3S/c15-6-14(3-4-14)19-23(21,22)8-1-2-9-10(5-8)18-12-11(9)13(20)17-7-16-12/h1-2,5,7,19H,3-4H2,(H2,16,17,18,20)
InChIKeyIHACVRKJCHEVRG-UHFFFAOYSA-N
XLogP0.74
TPSA131.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide (CID 171460827) is N-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide is N#CC1(NS(=O)(=O)c2ccc3c(c2)[nH]c2nc[nH]c(=O)c23)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide?
The InChIKey is IHACVRKJCHEVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3S/c15-6-14(3-4-14)19-23(21,22)8-1-2-9-10(5-8)18-12-11(9)13(20)17-7-16-12/h1-2,5,7,19H,3-4H2,(H2,16,17,18,20).
What are the key properties of N-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide?
N-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide has a molecular weight of 329.34 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide is sourced from PubChem (CID 171460827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).