N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide

C17H15FN8O2S — CID 58236446

IUPACN-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc3n[nH]nc3c2)ncc1F
InChIInChI=1S/C17H15FN8O2S/c1-29(27,28)25-14-5-3-2-4-12(14)21-16-11(18)9-19-17(22-16)20-10-6-7-13-15(8-10)24-26-23-13/h2-9,25H,1H3,(H,23,24,26)(H2,19,20,21,22)
InChIKeyYTSBLVLODCQHSW-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.75
Rot. Bonds6

About N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 58236446) has the molecular formula C17H15FN8O2S and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID58236446
Molecular FormulaC17H15FN8O2S
Molecular Weight414.43 g/mol
Exact Mass414.10
IUPAC NameN-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc3n[nH]nc3c2)ncc1F
InChIInChI=1S/C17H15FN8O2S/c1-29(27,28)25-14-5-3-2-4-12(14)21-16-11(18)9-19-17(22-16)20-10-6-7-13-15(8-10)24-26-23-13/h2-9,25H,1H3,(H,23,24,26)(H2,19,20,21,22)
InChIKeyYTSBLVLODCQHSW-UHFFFAOYSA-N
XLogP2.75
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 88956661
N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236431
N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236357
N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 175544747
N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 46947003
N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid
CID 66884870
N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide
CID 89149888
N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide
CID 90667458
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
N-[2-[[5-fluoro-2-[5-(2-hydroxyethoxy)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67128846
N-[2-[[5-chloro-2-[[3-(oxan-4-yl)-2H-indazol-6-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 175544697

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 58236446) is N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc3n[nH]nc3c2)ncc1F.
What is the InChIKey of N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is YTSBLVLODCQHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN8O2S/c1-29(27,28)25-14-5-3-2-4-12(14)21-16-11(18)9-19-17(22-16)20-10-6-7-13-15(8-10)24-26-23-13/h2-9,25H,1H3,(H,23,24,26)(H2,19,20,21,22).
What are the key properties of N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 414.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 58236446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).