N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide

C15H17N3O4S — CID 99876061

IUPACN-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide
SMILESO=S(=O)(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)C1CC1
InChIInChI=1S/C15H17N3O4S/c19-23(20,13-5-6-13)17-11-7-16-18(8-11)9-12-10-21-14-3-1-2-4-15(14)22-12/h1-4,7-8,12-13,17H,5-6,9-10H2/t12-/m0/s1
InChIKeyHZWIHIFDBGWJDT-LBPRGKRZSA-N
MW335.39 g/mol
LogP1.63
Rot. Bonds5

About N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide

N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide (PubChem CID 99876061) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide
PubChem CID99876061
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC NameN-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide
SMILESO=S(=O)(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)C1CC1
InChIInChI=1S/C15H17N3O4S/c19-23(20,13-5-6-13)17-11-7-16-18(8-11)9-12-10-21-14-3-1-2-4-15(14)22-12/h1-4,7-8,12-13,17H,5-6,9-10H2/t12-/m0/s1
InChIKeyHZWIHIFDBGWJDT-LBPRGKRZSA-N
XLogP1.63
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide?
The IUPAC name of N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide (CID 99876061) is N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide is O=S(=O)(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)C1CC1.
What is the InChIKey of N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide?
The InChIKey is HZWIHIFDBGWJDT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3O4S/c19-23(20,13-5-6-13)17-11-7-16-18(8-11)9-12-10-21-14-3-1-2-4-15(14)22-12/h1-4,7-8,12-13,17H,5-6,9-10H2/t12-/m0/s1.
What are the key properties of N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide?
N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide has a molecular weight of 335.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide is sourced from PubChem (CID 99876061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).