5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C18H20ClN5O3S — CID 122308758

IUPAC5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)NCCNc1cc(-n2cccc2)nc(C)n1
InChIInChI=1S/C18H20ClN5O3S/c1-13-22-17(12-18(23-13)24-9-3-4-10-24)20-7-8-21-28(25,26)16-11-14(19)5-6-15(16)27-2/h3-6,9-12,21H,7-8H2,1-2H3,(H,20,22,23)
InChIKeySQSHDVKOONVCKI-UHFFFAOYSA-N
MW421.91 g/mol
LogP2.63
Rot. Bonds8

About 5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122308758) has the molecular formula C18H20ClN5O3S and a molecular weight of 421.91 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID122308758
Molecular FormulaC18H20ClN5O3S
Molecular Weight421.91 g/mol
Exact Mass421.10
IUPAC Name5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)NCCNc1cc(-n2cccc2)nc(C)n1
InChIInChI=1S/C18H20ClN5O3S/c1-13-22-17(12-18(23-13)24-9-3-4-10-24)20-7-8-21-28(25,26)16-11-14(19)5-6-15(16)27-2/h3-6,9-12,21H,7-8H2,1-2H3,(H,20,22,23)
InChIKeySQSHDVKOONVCKI-UHFFFAOYSA-N
XLogP2.63
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide
CID 122325569
5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308308
2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308110
4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308806
2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122294053
4-[2-(dimethylsulfamoylamino)ethylamino]-2-methyl-6-pyrrol-1-ylpyrimidine
CID 122308533
2,5-dichloro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 121074892
2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 121072562
5-chloro-2-methoxy-N-propylbenzenesulfonamide
CID 2234484
5-chloro-2-methoxy-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122294543
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308771
5-chloro-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716555

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 122308758) is 5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)NCCNc1cc(-n2cccc2)nc(C)n1.
What is the InChIKey of 5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is SQSHDVKOONVCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3S/c1-13-22-17(12-18(23-13)24-9-3-4-10-24)20-7-8-21-28(25,26)16-11-14(19)5-6-15(16)27-2/h3-6,9-12,21H,7-8H2,1-2H3,(H,20,22,23).
What are the key properties of 5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 421.91 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122308758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).