2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C52H46F6N12O8S2 — CID 118514051

IUPAC2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCN(c1ccc(CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.CN(c1ccc(CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/2C26H23F3N6O4S/c2*1-35(23-13-14-31-25(34-23)33-19-3-2-4-22(16-19)40(30,37)38)20-9-5-17(6-10-20)15-24(36)32-18-7-11-21(12-8-18)39-26(27,28)29/h2*2-14,16H,15H2,1H3,(H,32,36)(H2,30,37,38)(H,31,33,34)
InChIKeySFQKAMKNDWPVOJ-UHFFFAOYSA-N
MW1145.14 g/mol
LogP9.43
Rot. Bonds18

About 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 118514051) has the molecular formula C52H46F6N12O8S2 and a molecular weight of 1145.14 g/mol. Its IUPAC name is 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID118514051
Molecular FormulaC52H46F6N12O8S2
Molecular Weight1145.14 g/mol
Exact Mass1144.29
IUPAC Name2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCN(c1ccc(CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.CN(c1ccc(CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/2C26H23F3N6O4S/c2*1-35(23-13-14-31-25(34-23)33-19-3-2-4-22(16-19)40(30,37)38)20-9-5-17(6-10-20)15-24(36)32-18-7-11-21(12-8-18)39-26(27,28)29/h2*2-14,16H,15H2,1H3,(H,32,36)(H2,30,37,38)(H,31,33,34)
InChIKeySFQKAMKNDWPVOJ-UHFFFAOYSA-N
XLogP9.43
TPSA279.08 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001145.14
LogP ≤ 59.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 118514051) is 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is CN(c1ccc(CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.CN(c1ccc(CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is SFQKAMKNDWPVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H23F3N6O4S/c2*1-35(23-13-14-31-25(34-23)33-19-3-2-4-22(16-19)40(30,37)38)20-9-5-17(6-10-20)15-24(36)32-18-7-11-21(12-8-18)39-26(27,28)29/h2*2-14,16H,15H2,1H3,(H,32,36)(H2,30,37,38)(H,31,33,34).
What are the key properties of 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 1145.14 g/mol, XLogP of 9.43, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 118514051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).