5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide

C24H29Cl2N5O3S — CID 123750632

IUPAC5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide
SMILES[H]/N=c1\cc(CN2CCC(Oc3cc(Cl)cc(Cl)c3)CC2)c(C2CC2)cn1C(N)=NS(=O)(=O)C1CC1
InChIInChI=1S/C24H29Cl2N5O3S/c25-17-10-18(26)12-20(11-17)34-19-5-7-30(8-6-19)13-16-9-23(27)31(14-22(16)15-1-2-15)24(28)29-35(32,33)21-3-4-21/h9-12,14-15,19,21,27H,1-8,13H2,(H2,28,29)/b27-23+
InChIKeySNPFDEONMKZFRT-SLEBQGDGSA-N
MW538.50 g/mol
LogP3.85
Rot. Bonds7

About 5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide

5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide (PubChem CID 123750632) has the molecular formula C24H29Cl2N5O3S and a molecular weight of 538.50 g/mol. Its IUPAC name is 5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide.

Molecular Properties

Compound Name5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide
PubChem CID123750632
Molecular FormulaC24H29Cl2N5O3S
Molecular Weight538.50 g/mol
Exact Mass537.14
IUPAC Name5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide
SMILES[H]/N=c1\cc(CN2CCC(Oc3cc(Cl)cc(Cl)c3)CC2)c(C2CC2)cn1C(N)=NS(=O)(=O)C1CC1
InChIInChI=1S/C24H29Cl2N5O3S/c25-17-10-18(26)12-20(11-17)34-19-5-7-30(8-6-19)13-16-9-23(27)31(14-22(16)15-1-2-15)24(28)29-35(32,33)21-3-4-21/h9-12,14-15,19,21,27H,1-8,13H2,(H2,28,29)/b27-23+
InChIKeySNPFDEONMKZFRT-SLEBQGDGSA-N
XLogP3.85
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide with MolForge

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Related Compounds

4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide
CID 144721598
5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine
CID 144721619
4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide
CID 144721707
acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
CID 162329191
5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide
CID 144721679
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]benzamide
CID 118120359
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
CID 118120750
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide
CID 118359733
5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
CID 126732930
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]-N-oxobenzamide
CID 144850175
4-[[4-[(5-bromo-3-chloro-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118120201

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide?
The IUPAC name of 5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide (CID 123750632) is 5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide.
What is the SMILES notation for 5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide?
The canonical SMILES for 5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide is [H]/N=c1\cc(CN2CCC(Oc3cc(Cl)cc(Cl)c3)CC2)c(C2CC2)cn1C(N)=NS(=O)(=O)C1CC1.
What is the InChIKey of 5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide?
The InChIKey is SNPFDEONMKZFRT-SLEBQGDGSA-N. The full InChI is InChI=1S/C24H29Cl2N5O3S/c25-17-10-18(26)12-20(11-17)34-19-5-7-30(8-6-19)13-16-9-23(27)31(14-22(16)15-1-2-15)24(28)29-35(32,33)21-3-4-21/h9-12,14-15,19,21,27H,1-8,13H2,(H2,28,29)/b27-23+.
What are the key properties of 5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide?
5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide has a molecular weight of 538.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide is sourced from PubChem (CID 123750632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).