4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C20H22ClN5O2S — CID 54584004

IUPAC4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2ccnc(NCCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H22ClN5O2S/c21-17-5-1-15(2-6-17)10-13-24-20-25-14-11-19(26-20)23-12-9-16-3-7-18(8-4-16)29(22,27)28/h1-8,11,14H,9-10,12-13H2,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyUBWIYHMTQBCTLZ-UHFFFAOYSA-N
MW431.95 g/mol
LogP3.09
Rot. Bonds9

About 4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 54584004) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is 4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID54584004
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC Name4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2ccnc(NCCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H22ClN5O2S/c21-17-5-1-15(2-6-17)10-13-24-20-25-14-11-19(26-20)23-12-9-16-3-7-18(8-4-16)29(22,27)28/h1-8,11,14H,9-10,12-13H2,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyUBWIYHMTQBCTLZ-UHFFFAOYSA-N
XLogP3.09
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 54584004) is 4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNc2ccnc(NCCc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is UBWIYHMTQBCTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c21-17-5-1-15(2-6-17)10-13-24-20-25-14-11-19(26-20)23-12-9-16-3-7-18(8-4-16)29(22,27)28/h1-8,11,14H,9-10,12-13H2,(H2,22,27,28)(H2,23,24,25,26).
What are the key properties of 4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 431.95 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 54584004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).