N-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide

C20H26ClN5OS — CID 143703753

IUPACN-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide
SMILES[H]/N=C/c1cc(NC2CCCN(Cc3ccc(Cl)c(NS(C)=O)c3)C2)ccc1N
InChIInChI=1S/C20H26ClN5OS/c1-28(27)25-20-9-14(4-6-18(20)21)12-26-8-2-3-17(13-26)24-16-5-7-19(23)15(10-16)11-22/h4-7,9-11,17,22,24-25H,2-3,8,12-13,23H2,1H3/b22-11+
InChIKeyXJNJQALDPAHOJP-SSDVNMTOSA-N
MW419.98 g/mol
LogP3.70
Rot. Bonds7

About N-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide

N-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide (PubChem CID 143703753) has the molecular formula C20H26ClN5OS and a molecular weight of 419.98 g/mol. Its IUPAC name is N-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide
PubChem CID143703753
Molecular FormulaC20H26ClN5OS
Molecular Weight419.98 g/mol
Exact Mass419.15
IUPAC NameN-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide
SMILES[H]/N=C/c1cc(NC2CCCN(Cc3ccc(Cl)c(NS(C)=O)c3)C2)ccc1N
InChIInChI=1S/C20H26ClN5OS/c1-28(27)25-20-9-14(4-6-18(20)21)12-26-8-2-3-17(13-26)24-16-5-7-19(23)15(10-16)11-22/h4-7,9-11,17,22,24-25H,2-3,8,12-13,23H2,1H3/b22-11+
InChIKeyXJNJQALDPAHOJP-SSDVNMTOSA-N
XLogP3.70
TPSA94.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine
CID 143703801
2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 143703793
N-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide
CID 143919543
N-[2-chloro-5-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methanesulfonamide
CID 44594371
(3R)-N-(3,4-difluorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-amine
CID 25370484
N-(1-benzylpiperidin-3-yl)-2-chloropyridin-4-amine
CID 80522263
1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone
CID 25381608
3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]benzenesulfinamide
CID 143915550
2-chloro-4-[[(3R)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-6-methoxyphenol
CID 25378499
4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide
CID 113259599
N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44599070
1-[3-[(3-anilinopiperidin-1-yl)methyl]phenyl]ethanone
CID 45214467

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide?
The IUPAC name of N-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide (CID 143703753) is N-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide.
What is the SMILES notation for N-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide?
The canonical SMILES for N-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide is [H]/N=C/c1cc(NC2CCCN(Cc3ccc(Cl)c(NS(C)=O)c3)C2)ccc1N.
What is the InChIKey of N-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide?
The InChIKey is XJNJQALDPAHOJP-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H26ClN5OS/c1-28(27)25-20-9-14(4-6-18(20)21)12-26-8-2-3-17(13-26)24-16-5-7-19(23)15(10-16)11-22/h4-7,9-11,17,22,24-25H,2-3,8,12-13,23H2,1H3/b22-11+.
What are the key properties of N-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide?
N-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide has a molecular weight of 419.98 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide is sourced from PubChem (CID 143703753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).