N-[3-(2-benzylsulfonylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-2-fluoro-4-methylaniline

C31H26FN3O3S — CID 142680307

IUPACN-[3-(2-benzylsulfonylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-2-fluoro-4-methylaniline
SMILESCc1ccc(Nc2ccc(OCc3ccccc3)c(-c3ccnc(S(=O)(=O)Cc4ccccc4)n3)c2)c(F)c1
InChIInChI=1S/C31H26FN3O3S/c1-22-12-14-29(27(32)18-22)34-25-13-15-30(38-20-23-8-4-2-5-9-23)26(19-25)28-16-17-33-31(35-28)39(36,37)21-24-10-6-3-7-11-24/h2-19,34H,20-21H2,1H3
InChIKeyLBNARQJGMYPDFX-UHFFFAOYSA-N
MW539.63 g/mol
LogP6.89
Rot. Bonds9

About N-[3-(2-benzylsulfonylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-2-fluoro-4-methylaniline

N-[3-(2-benzylsulfonylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-2-fluoro-4-methylaniline (PubChem CID 142680307) has the molecular formula C31H26FN3O3S and a molecular weight of 539.63 g/mol. Its IUPAC name is N-[3-(2-benzylsulfonylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-2-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-[3-(2-benzylsulfonylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-2-fluoro-4-methylaniline
PubChem CID142680307
Molecular FormulaC31H26FN3O3S
Molecular Weight539.63 g/mol
Exact Mass539.17
IUPAC NameN-[3-(2-benzylsulfonylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-2-fluoro-4-methylaniline
SMILESCc1ccc(Nc2ccc(OCc3ccccc3)c(-c3ccnc(S(=O)(=O)Cc4ccccc4)n3)c2)c(F)c1
InChIInChI=1S/C31H26FN3O3S/c1-22-12-14-29(27(32)18-22)34-25-13-15-30(38-20-23-8-4-2-5-9-23)26(19-25)28-16-17-33-31(35-28)39(36,37)21-24-10-6-3-7-11-24/h2-19,34H,20-21H2,1H3
InChIKeyLBNARQJGMYPDFX-UHFFFAOYSA-N
XLogP6.89
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-{[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino}phenyl)methanesulfonamide
CID 25104564
4-{4-Fluoro-2-[(2-fluoropyridin-4-yl)methoxy]phenyl}-N-{3-[(methylsulfonyl)-methyl]phenyl}-1,3,5-triazin-2-amine
CID 66576054
Diaryl amine derivative 1
CID 71515733
(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739901
4-[2-(Benzyloxy)-4-fluorophenyl]-N-{3-[(methylsulfonyl)methyl]phenyl)-1,3,5-triazin-2-amine
CID 66571226
[[2,3-Difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 71503462
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-{3-fluoro-5-[(S-methyl-sulfonimidoyl)methyl]phenyl}pyrimidin-2-amine
CID 71515731
N-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
CID 71515735
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-methoxy-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 71515791
6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine
CID 74767656
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 118419634
(6,23-Difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-diimino-methyl-lambda6-sulfane
CID 135283319

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-benzylsulfonylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-2-fluoro-4-methylaniline?
The IUPAC name of N-[3-(2-benzylsulfonylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-2-fluoro-4-methylaniline (CID 142680307) is N-[3-(2-benzylsulfonylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-2-fluoro-4-methylaniline.
What is the SMILES notation for N-[3-(2-benzylsulfonylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-2-fluoro-4-methylaniline?
The canonical SMILES for N-[3-(2-benzylsulfonylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-2-fluoro-4-methylaniline is Cc1ccc(Nc2ccc(OCc3ccccc3)c(-c3ccnc(S(=O)(=O)Cc4ccccc4)n3)c2)c(F)c1.
What is the InChIKey of N-[3-(2-benzylsulfonylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-2-fluoro-4-methylaniline?
The InChIKey is LBNARQJGMYPDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O3S/c1-22-12-14-29(27(32)18-22)34-25-13-15-30(38-20-23-8-4-2-5-9-23)26(19-25)28-16-17-33-31(35-28)39(36,37)21-24-10-6-3-7-11-24/h2-19,34H,20-21H2,1H3.
What are the key properties of N-[3-(2-benzylsulfonylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-2-fluoro-4-methylaniline?
N-[3-(2-benzylsulfonylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-2-fluoro-4-methylaniline has a molecular weight of 539.63 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-benzylsulfonylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-2-fluoro-4-methylaniline is sourced from PubChem (CID 142680307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).