5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide

C16H22ClN5O3S — CID 122325569

IUPAC5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide
SMILESCCNc1nc(C)cc(NCCNS(=O)(=O)c2cc(Cl)ccc2OC)n1
InChIInChI=1S/C16H22ClN5O3S/c1-4-18-16-21-11(2)9-15(22-16)19-7-8-20-26(23,24)14-10-12(17)5-6-13(14)25-3/h5-6,9-10,20H,4,7-8H2,1-3H3,(H2,18,19,21,22)
InChIKeyJYSXYVROBPDNJV-UHFFFAOYSA-N
MW399.90 g/mol
LogP2.27
Rot. Bonds9

About 5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide

5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide (PubChem CID 122325569) has the molecular formula C16H22ClN5O3S and a molecular weight of 399.90 g/mol. Its IUPAC name is 5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide
PubChem CID122325569
Molecular FormulaC16H22ClN5O3S
Molecular Weight399.90 g/mol
Exact Mass399.11
IUPAC Name5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide
SMILESCCNc1nc(C)cc(NCCNS(=O)(=O)c2cc(Cl)ccc2OC)n1
InChIInChI=1S/C16H22ClN5O3S/c1-4-18-16-21-11(2)9-15(22-16)19-7-8-20-26(23,24)14-10-12(17)5-6-13(14)25-3/h5-6,9-10,20H,4,7-8H2,1-3H3,(H2,18,19,21,22)
InChIKeyJYSXYVROBPDNJV-UHFFFAOYSA-N
XLogP2.27
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 122324529
1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122325548
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 122324527
5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325526
5-chloro-2-methoxy-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122294543
5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308758
5-chloro-2-methoxy-N-propylbenzenesulfonamide
CID 2234484
5-chloro-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716555
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325341
2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide
CID 122325285
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 70703973
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide
CID 53048200

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide (CID 122325569) is 5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide is CCNc1nc(C)cc(NCCNS(=O)(=O)c2cc(Cl)ccc2OC)n1.
What is the InChIKey of 5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide?
The InChIKey is JYSXYVROBPDNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O3S/c1-4-18-16-21-11(2)9-15(22-16)19-7-8-20-26(23,24)14-10-12(17)5-6-13(14)25-3/h5-6,9-10,20H,4,7-8H2,1-3H3,(H2,18,19,21,22).
What are the key properties of 5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide?
5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide has a molecular weight of 399.90 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 122325569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).