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

C26H33N5O3S — CID 58199542

IUPAC4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
SMILESC[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(S(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H33N5O3S/c1-18-16-31(19(2)15-29-18)17-21-6-3-7-22(13-21)23-11-12-28-26(30-23)8-4-5-20-9-10-25(24(32)14-20)35(27,33)34/h3,6-7,9-14,18-19,29,32H,4-5,8,15-17H2,1-2H3,(H2,27,33,34)/t18-,19-/m0/s1
InChIKeyPGWUWGHYKFFAIS-OALUTQOASA-N
MW495.65 g/mol
LogP2.85
Rot. Bonds8

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

4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide (PubChem CID 58199542) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
PubChem CID58199542
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
SMILESC[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(S(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H33N5O3S/c1-18-16-31(19(2)15-29-18)17-21-6-3-7-22(13-21)23-11-12-28-26(30-23)8-4-5-20-9-10-25(24(32)14-20)35(27,33)34/h3,6-7,9-14,18-19,29,32H,4-5,8,15-17H2,1-2H3,(H2,27,33,34)/t18-,19-/m0/s1
InChIKeyPGWUWGHYKFFAIS-OALUTQOASA-N
XLogP2.85
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide (CID 58199542) is 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide is C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(S(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1.
What is the InChIKey of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide?
The InChIKey is PGWUWGHYKFFAIS-OALUTQOASA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-18-16-31(19(2)15-29-18)17-21-6-3-7-22(13-21)23-11-12-28-26(30-23)8-4-5-20-9-10-25(24(32)14-20)35(27,33)34/h3,6-7,9-14,18-19,29,32H,4-5,8,15-17H2,1-2H3,(H2,27,33,34)/t18-,19-/m0/s1.
What are the key properties of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide?
4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide has a molecular weight of 495.65 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 58199542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).