3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C17H16FN5O2S — CID 53330554

IUPAC3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccccc3F)ncn2)c1
InChIInChI=1S/C17H16FN5O2S/c1-19-26(24,25)13-6-4-5-12(9-13)22-16-10-17(21-11-20-16)23-15-8-3-2-7-14(15)18/h2-11,19H,1H3,(H2,20,21,22,23)
InChIKeyNLMRBPNYBFJTTQ-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.01
Rot. Bonds6

About 3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 53330554) has the molecular formula C17H16FN5O2S and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID53330554
Molecular FormulaC17H16FN5O2S
Molecular Weight373.41 g/mol
Exact Mass373.10
IUPAC Name3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccccc3F)ncn2)c1
InChIInChI=1S/C17H16FN5O2S/c1-19-26(24,25)13-6-4-5-12(9-13)22-16-10-17(21-11-20-16)23-15-8-3-2-7-14(15)18/h2-11,19H,1H3,(H2,20,21,22,23)
InChIKeyNLMRBPNYBFJTTQ-UHFFFAOYSA-N
XLogP3.01
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

TG101209
CID 16722832
Ro 04-6790
CID 5312145
4-((6-Amino-4-Pyrimidinyl)Amino)Benzenesulfonamide
CID 2608
6-Bromo-13-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1~3,7~]nonadeca-1(18),3(19),4,6,14,16-hexaene 13,13-dioxide
CID 9952008
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
4-((2-Amino-4-pyrimidinyl)amino)benzenesulfonamide
CID 31036
4-amino-N-[2,6-bis(methylamino)pyridin-4-yl]benzenesulfonamide
CID 5312144
Urea isostere 16
CID 5329822
N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
CID 67345149
3-({4-[(2,4-Difluorophenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 25138034
4-Amino-N-(2-amino-6-methylamino-pyrimidin-4-yl)-benzenesulfonamide
CID 10708918
3-[(4-Pyridin-2-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347155

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 53330554) is 3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccccc3F)ncn2)c1.
What is the InChIKey of 3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is NLMRBPNYBFJTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2S/c1-19-26(24,25)13-6-4-5-12(9-13)22-16-10-17(21-11-20-16)23-15-8-3-2-7-14(15)18/h2-11,19H,1H3,(H2,20,21,22,23).
What are the key properties of 3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 373.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 53330554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).