1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide

C16H22ClN5O2S — CID 122325548

IUPAC1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
SMILESCCNc1nc(C)cc(NCCNS(=O)(=O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H22ClN5O2S/c1-3-18-16-21-12(2)10-15(22-16)19-8-9-20-25(23,24)11-13-4-6-14(17)7-5-13/h4-7,10,20H,3,8-9,11H2,1-2H3,(H2,18,19,21,22)
InChIKeyBSCLLXARNRNFSP-UHFFFAOYSA-N
MW383.91 g/mol
LogP2.40
Rot. Bonds9

About 1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide

1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide (PubChem CID 122325548) has the molecular formula C16H22ClN5O2S and a molecular weight of 383.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
PubChem CID122325548
Molecular FormulaC16H22ClN5O2S
Molecular Weight383.91 g/mol
Exact Mass383.12
IUPAC Name1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
SMILESCCNc1nc(C)cc(NCCNS(=O)(=O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H22ClN5O2S/c1-3-18-16-21-12(2)10-15(22-16)19-8-9-20-25(23,24)11-13-4-6-14(17)7-5-13/h4-7,10,20H,3,8-9,11H2,1-2H3,(H2,18,19,21,22)
InChIKeyBSCLLXARNRNFSP-UHFFFAOYSA-N
XLogP2.40
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.91
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
4-N-[2-(4-chlorophenyl)ethyl]-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80776690
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(4-methylphenyl)methanesulfonamide
CID 122293512
5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325526
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]pyrrolidine-1-sulfonamide
CID 122325596
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 122324769
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325341
(E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide
CID 122325502
(E)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-phenylethenesulfonamide
CID 122325531
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 70703973
4-N-(4-chlorophenyl)-2-N-[2-(4-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112922682
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-difluorobenzenesulfonamide
CID 122324741

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide (CID 122325548) is 1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide is CCNc1nc(C)cc(NCCNS(=O)(=O)Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The InChIKey is BSCLLXARNRNFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O2S/c1-3-18-16-21-12(2)10-15(22-16)19-8-9-20-25(23,24)11-13-4-6-14(17)7-5-13/h4-7,10,20H,3,8-9,11H2,1-2H3,(H2,18,19,21,22).
What are the key properties of 1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide?
1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide has a molecular weight of 383.91 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 122325548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).