N-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

C22H22F3N9O2S — CID 153307427

IUPACN-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCc1cccc(N(C)S(C)(=O)=O)c1CNc1nc(Nc2ccc(-c3nn[nH]n3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C22H22F3N9O2S/c1-13-5-4-6-18(34(2)37(3,35)36)16(13)11-26-20-17(22(23,24)25)12-27-21(29-20)28-15-9-7-14(8-10-15)19-30-32-33-31-19/h4-10,12H,11H2,1-3H3,(H2,26,27,28,29)(H,30,31,32,33)
InChIKeySGKVVUFUBAFOOG-UHFFFAOYSA-N
MW533.54 g/mol
LogP3.74
Rot. Bonds8

About N-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

N-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (PubChem CID 153307427) has the molecular formula C22H22F3N9O2S and a molecular weight of 533.54 g/mol. Its IUPAC name is N-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
PubChem CID153307427
Molecular FormulaC22H22F3N9O2S
Molecular Weight533.54 g/mol
Exact Mass533.16
IUPAC NameN-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCc1cccc(N(C)S(C)(=O)=O)c1CNc1nc(Nc2ccc(-c3nn[nH]n3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C22H22F3N9O2S/c1-13-5-4-6-18(34(2)37(3,35)36)16(13)11-26-20-17(22(23,24)25)12-27-21(29-20)28-15-9-7-14(8-10-15)19-30-32-33-31-19/h4-10,12H,11H2,1-3H3,(H2,26,27,28,29)(H,30,31,32,33)
InChIKeySGKVVUFUBAFOOG-UHFFFAOYSA-N
XLogP3.74
TPSA141.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 164838198
ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 165067443
1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 21080339
N-methyl-N-[4-methyl-3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 11577243
N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 70668247
N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 171406336
N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide
CID 90868413
CID 162586721
CID 162586721
4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099519
N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 11634990
N-[3-[[[2-(4-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 58293078
N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
CID 91090473

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (CID 153307427) is N-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is Cc1cccc(N(C)S(C)(=O)=O)c1CNc1nc(Nc2ccc(-c3nn[nH]n3)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The InChIKey is SGKVVUFUBAFOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N9O2S/c1-13-5-4-6-18(34(2)37(3,35)36)16(13)11-26-20-17(22(23,24)25)12-27-21(29-20)28-15-9-7-14(8-10-15)19-30-32-33-31-19/h4-10,12H,11H2,1-3H3,(H2,26,27,28,29)(H,30,31,32,33).
What are the key properties of N-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
N-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide has a molecular weight of 533.54 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 153307427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).