4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide

C26H32FN5O3S — CID 58199656

IUPAC4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(S(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H32FN5O3S/c1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-25(24(33)13-19)36(28,34)35/h6-13,17-18,30,33H,3-5,14-16H2,1-2H3,(H2,28,34,35)/t17-,18-/m0/s1
InChIKeySSJRTYINQDTAGC-ROUUACIJSA-N
MW513.64 g/mol
LogP2.99
Rot. Bonds8

About 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide

4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide (PubChem CID 58199656) has the molecular formula C26H32FN5O3S and a molecular weight of 513.64 g/mol. Its IUPAC name is 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
PubChem CID58199656
Molecular FormulaC26H32FN5O3S
Molecular Weight513.64 g/mol
Exact Mass513.22
IUPAC Name4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(S(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H32FN5O3S/c1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-25(24(33)13-19)36(28,34)35/h6-13,17-18,30,33H,3-5,14-16H2,1-2H3,(H2,28,34,35)/t17-,18-/m0/s1
InChIKeySSJRTYINQDTAGC-ROUUACIJSA-N
XLogP2.99
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 162656208
N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide
CID 162663059
3-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 162673754
N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 162651756
4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 162662154
5-(13,13-Dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenol
CID 177652375
N-(3-((4-(1-ethyl-3-(3-hydroxyphenyl)-1h-pyrazol-4-yl)pyrimidin-2-yl)amino)propyl)-4-fluorobenzenesulfonamide
CID 172676421
N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 169448271
N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide
CID 169451214
N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-fluorobenzenesulfonamide
CID 169451218
N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide
CID 169451220
N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 169451222

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide (CID 58199656) is 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide is C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(S(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1.
What is the InChIKey of 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide?
The InChIKey is SSJRTYINQDTAGC-ROUUACIJSA-N. The full InChI is InChI=1S/C26H32FN5O3S/c1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-25(24(33)13-19)36(28,34)35/h6-13,17-18,30,33H,3-5,14-16H2,1-2H3,(H2,28,34,35)/t17-,18-/m0/s1.
What are the key properties of 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide?
4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide has a molecular weight of 513.64 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 58199656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).