4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide

C25H26FN7O4S2 — CID 71059389

IUPAC4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCCNS(=O)(=O)NCc1cccc(Nc2nc(Nc3ccccc3-c3ccc(S(N)(=O)=O)cc3)ncc2F)c1
InChIInChI=1S/C25H26FN7O4S2/c1-2-29-39(36,37)30-15-17-6-5-7-19(14-17)31-24-22(26)16-28-25(33-24)32-23-9-4-3-8-21(23)18-10-12-20(13-11-18)38(27,34)35/h3-14,16,29-30H,2,15H2,1H3,(H2,27,34,35)(H2,28,31,32,33)
InChIKeyZMQLLXRDQOZNAR-UHFFFAOYSA-N
MW571.66 g/mol
LogP3.36
Rot. Bonds11

About 4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide

4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide (PubChem CID 71059389) has the molecular formula C25H26FN7O4S2 and a molecular weight of 571.66 g/mol. Its IUPAC name is 4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide
PubChem CID71059389
Molecular FormulaC25H26FN7O4S2
Molecular Weight571.66 g/mol
Exact Mass571.15
IUPAC Name4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCCNS(=O)(=O)NCc1cccc(Nc2nc(Nc3ccccc3-c3ccc(S(N)(=O)=O)cc3)ncc2F)c1
InChIInChI=1S/C25H26FN7O4S2/c1-2-29-39(36,37)30-15-17-6-5-7-19(14-17)31-24-22(26)16-28-25(33-24)32-23-9-4-3-8-21(23)18-10-12-20(13-11-18)38(27,34)35/h3-14,16,29-30H,2,15H2,1H3,(H2,27,34,35)(H2,28,31,32,33)
InChIKeyZMQLLXRDQOZNAR-UHFFFAOYSA-N
XLogP3.36
TPSA168.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 53.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide (CID 71059389) is 4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide is CCNS(=O)(=O)NCc1cccc(Nc2nc(Nc3ccccc3-c3ccc(S(N)(=O)=O)cc3)ncc2F)c1.
What is the InChIKey of 4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is ZMQLLXRDQOZNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O4S2/c1-2-29-39(36,37)30-15-17-6-5-7-19(14-17)31-24-22(26)16-28-25(33-24)32-23-9-4-3-8-21(23)18-10-12-20(13-11-18)38(27,34)35/h3-14,16,29-30H,2,15H2,1H3,(H2,27,34,35)(H2,28,31,32,33).
What are the key properties of 4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 571.66 g/mol, XLogP of 3.36, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 71059389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).