3-chloro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]propane-1-sulfonamide;(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanamine

C27H31ClN6O4S — CID 158578278

IUPAC3-chloro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]propane-1-sulfonamide;(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanamine
SMILESCOc1cc(CN)nc(-c2ccccn2)c1.COc1cc(CNS(=O)(=O)CCCCl)nc(-c2ccccn2)c1
InChIInChI=1S/C15H18ClN3O3S.C12H13N3O/c1-22-13-9-12(11-18-23(20,21)8-4-6-16)19-15(10-13)14-5-2-3-7-17-14;1-16-10-6-9(8-13)15-12(7-10)11-4-2-3-5-14-11/h2-3,5,7,9-10,18H,4,6,8,11H2,1H3;2-7H,8,13H2,1H3
InChIKeyHSXWMZNLAFBGAT-UHFFFAOYSA-N
MW571.10 g/mol
LogP3.81
Rot. Bonds11

About 3-chloro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]propane-1-sulfonamide;(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanamine

3-chloro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]propane-1-sulfonamide;(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanamine (PubChem CID 158578278) has the molecular formula C27H31ClN6O4S and a molecular weight of 571.10 g/mol. Its IUPAC name is 3-chloro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]propane-1-sulfonamide;(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanamine.

Molecular Properties

Compound Name3-chloro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]propane-1-sulfonamide;(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanamine
PubChem CID158578278
Molecular FormulaC27H31ClN6O4S
Molecular Weight571.10 g/mol
Exact Mass570.18
IUPAC Name3-chloro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]propane-1-sulfonamide;(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanamine
SMILESCOc1cc(CN)nc(-c2ccccn2)c1.COc1cc(CNS(=O)(=O)CCCCl)nc(-c2ccccn2)c1
InChIInChI=1S/C15H18ClN3O3S.C12H13N3O/c1-22-13-9-12(11-18-23(20,21)8-4-6-16)19-15(10-13)14-5-2-3-7-17-14;1-16-10-6-9(8-13)15-12(7-10)11-4-2-3-5-14-11/h2-3,5,7,9-10,18H,4,6,8,11H2,1H3;2-7H,8,13H2,1H3
InChIKeyHSXWMZNLAFBGAT-UHFFFAOYSA-N
XLogP3.81
TPSA142.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.10
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]benzenesulfonamide
CID 67819577
2,5-difluoro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]benzenesulfonamide
CID 67819553
N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]-1-benzothiophene-2-sulfonamide
CID 67819520
2-[[2-(aminomethyl)-6-pyridin-2-yl-4-pyridinyl]oxy]-N,N-diethylethanamine;N-[[4-[2-(diethylamino)ethoxy]-6-pyridin-2-yl-2-pyridinyl]methyl]-5-methylthiophene-2-sulfonamide
CID 161474724
N-[[4-[2-(diethylamino)ethoxy]-6-pyridin-2-yl-2-pyridinyl]methyl]thiophene-2-sulfonamide
CID 67819598
4-methoxy-2,6-dimethyl-N-[(4-pyridin-2-yl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 110317993
3-amino-N-[(3-methoxyphenyl)methyl]propane-1-sulfonamide
CID 54911342
sodium 4-methoxy-6-pyridin-2-ylpyridine-2-carboxylate
CID 71528602
4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 122221010
3,4-dimethoxy-N-[2-(pyridin-2-ylmethylsulfamoyl)ethyl]benzamide
CID 7618911
N-[(3-pyridin-2-yloxyphenyl)methyl]butane-1-sulfonamide
CID 90596373
methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate
CID 43654228

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]propane-1-sulfonamide;(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanamine?
The IUPAC name of 3-chloro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]propane-1-sulfonamide;(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanamine (CID 158578278) is 3-chloro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]propane-1-sulfonamide;(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanamine.
What is the SMILES notation for 3-chloro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]propane-1-sulfonamide;(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanamine?
The canonical SMILES for 3-chloro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]propane-1-sulfonamide;(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanamine is COc1cc(CN)nc(-c2ccccn2)c1.COc1cc(CNS(=O)(=O)CCCCl)nc(-c2ccccn2)c1.
What is the InChIKey of 3-chloro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]propane-1-sulfonamide;(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanamine?
The InChIKey is HSXWMZNLAFBGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3S.C12H13N3O/c1-22-13-9-12(11-18-23(20,21)8-4-6-16)19-15(10-13)14-5-2-3-7-17-14;1-16-10-6-9(8-13)15-12(7-10)11-4-2-3-5-14-11/h2-3,5,7,9-10,18H,4,6,8,11H2,1H3;2-7H,8,13H2,1H3.
What are the key properties of 3-chloro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]propane-1-sulfonamide;(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanamine?
3-chloro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]propane-1-sulfonamide;(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanamine has a molecular weight of 571.10 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methyl]propane-1-sulfonamide;(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanamine is sourced from PubChem (CID 158578278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).