1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C50H44F6N14O8S2 — CID 118514197

IUPAC1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN(c1cccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.Cc1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cccc1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/2C25H22F3N7O4S/c1-35(22-12-13-30-23(34-22)31-18-5-3-7-21(15-18)40(29,37)38)19-6-2-4-17(14-19)33-24(36)32-16-8-10-20(11-9-16)39-25(26,27)28;1-15-20(33-22-12-13-30-23(35-22)31-17-4-2-5-19(14-17)40(29,37)38)6-3-7-21(15)34-24(36)32-16-8-10-18(11-9-16)39-25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36);2-14H,1H3,(H2,29,37,38)(H2,32,34,36)(H2,30,31,33,35)
InChIKeyNGSTZZCGRKMDAO-UHFFFAOYSA-N
MW1147.11 g/mol
LogP10.64
Rot. Bonds16

About 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 118514197) has the molecular formula C50H44F6N14O8S2 and a molecular weight of 1147.11 g/mol. Its IUPAC name is 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID118514197
Molecular FormulaC50H44F6N14O8S2
Molecular Weight1147.11 g/mol
Exact Mass1146.28
IUPAC Name1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN(c1cccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.Cc1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cccc1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/2C25H22F3N7O4S/c1-35(22-12-13-30-23(34-22)31-18-5-3-7-21(15-18)40(29,37)38)19-6-2-4-17(14-19)33-24(36)32-16-8-10-20(11-9-16)39-25(26,27)28;1-15-20(33-22-12-13-30-23(35-22)31-17-4-2-5-19(14-17)40(29,37)38)6-3-7-21(15)34-24(36)32-16-8-10-18(11-9-16)39-25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36);2-14H,1H3,(H2,29,37,38)(H2,32,34,36)(H2,30,31,33,35)
InChIKeyNGSTZZCGRKMDAO-UHFFFAOYSA-N
XLogP10.64
TPSA311.93 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001147.11
LogP ≤ 510.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 118514197) is 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CN(c1cccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.Cc1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cccc1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is NGSTZZCGRKMDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H22F3N7O4S/c1-35(22-12-13-30-23(34-22)31-18-5-3-7-21(15-18)40(29,37)38)19-6-2-4-17(14-19)33-24(36)32-16-8-10-20(11-9-16)39-25(26,27)28;1-15-20(33-22-12-13-30-23(35-22)31-17-4-2-5-19(14-17)40(29,37)38)6-3-7-21(15)34-24(36)32-16-8-10-18(11-9-16)39-25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36);2-14H,1H3,(H2,29,37,38)(H2,32,34,36)(H2,30,31,33,35).
What are the key properties of 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 1147.11 g/mol, XLogP of 10.64, 16 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-[[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[3-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 118514197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).