N-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide

C16H28N4O3S — CID 56897560

IUPACN-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide
SMILESCc1c(CN2CCCC(O)(CNS(=O)(=O)C3CC3)CC2)cnn1C
InChIInChI=1S/C16H28N4O3S/c1-13-14(10-17-19(13)2)11-20-8-3-6-16(21,7-9-20)12-18-24(22,23)15-4-5-15/h10,15,18,21H,3-9,11-12H2,1-2H3
InChIKeyDTSBDHTXFILYBF-UHFFFAOYSA-N
MW356.49 g/mol
LogP0.53
Rot. Bonds6

About N-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide

N-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide (PubChem CID 56897560) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide
PubChem CID56897560
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC NameN-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide
SMILESCc1c(CN2CCCC(O)(CNS(=O)(=O)C3CC3)CC2)cnn1C
InChIInChI=1S/C16H28N4O3S/c1-13-14(10-17-19(13)2)11-20-8-3-6-16(21,7-9-20)12-18-24(22,23)15-4-5-15/h10,15,18,21H,3-9,11-12H2,1-2H3
InChIKeyDTSBDHTXFILYBF-UHFFFAOYSA-N
XLogP0.53
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide (CID 56897560) is N-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide is Cc1c(CN2CCCC(O)(CNS(=O)(=O)C3CC3)CC2)cnn1C.
What is the InChIKey of N-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide?
The InChIKey is DTSBDHTXFILYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S/c1-13-14(10-17-19(13)2)11-20-8-3-6-16(21,7-9-20)12-18-24(22,23)15-4-5-15/h10,15,18,21H,3-9,11-12H2,1-2H3.
What are the key properties of N-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide?
N-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide has a molecular weight of 356.49 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxyazepan-4-yl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 56897560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).