3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C17H22ClN5O4S — CID 122328127

IUPAC3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1Cl
InChIInChI=1S/C17H22ClN5O4S/c1-26-15-3-2-13(10-14(15)18)28(24,25)22-5-4-19-16-11-17(21-12-20-16)23-6-8-27-9-7-23/h2-3,10-12,22H,4-9H2,1H3,(H,19,20,21)
InChIKeyPRALCJFARPCFOY-UHFFFAOYSA-N
MW427.91 g/mol
LogP1.37
Rot. Bonds8

About 3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122328127) has the molecular formula C17H22ClN5O4S and a molecular weight of 427.91 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID122328127
Molecular FormulaC17H22ClN5O4S
Molecular Weight427.91 g/mol
Exact Mass427.11
IUPAC Name3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1Cl
InChIInChI=1S/C17H22ClN5O4S/c1-26-15-3-2-13(10-14(15)18)28(24,25)22-5-4-19-16-11-17(21-12-20-16)23-6-8-27-9-7-23/h2-3,10-12,22H,4-9H2,1H3,(H,19,20,21)
InChIKeyPRALCJFARPCFOY-UHFFFAOYSA-N
XLogP1.37
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327866
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122328122
3-chloro-4-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328513
3-chloro-4-methoxy-N-[2-(3-oxomorpholin-4-yl)ethyl]benzenesulfonamide
CID 110722675
2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327483
4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327763
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122328125
3-chloro-4-fluoro-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
CID 122321698
3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 91966599
3-chloro-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 6464011
4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327789
2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethanol
CID 24880632

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 122328127) is 3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is PRALCJFARPCFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O4S/c1-26-15-3-2-13(10-14(15)18)28(24,25)22-5-4-19-16-11-17(21-12-20-16)23-6-8-27-9-7-23/h2-3,10-12,22H,4-9H2,1H3,(H,19,20,21).
What are the key properties of 3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 427.91 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122328127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).