4-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]piperidine-1-sulfonamide

C20H29N7O4S2 — CID 54587018

IUPAC4-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]piperidine-1-sulfonamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3ccnc(NC4CCN(S(N)(=O)=O)CC4)n3)cc2)CC1
InChIInChI=1S/C20H29N7O4S2/c1-25-12-14-26(15-13-25)32(28,29)18-4-2-16(3-5-18)19-6-9-22-20(24-19)23-17-7-10-27(11-8-17)33(21,30)31/h2-6,9,17H,7-8,10-15H2,1H3,(H2,21,30,31)(H,22,23,24)
InChIKeyBFMOCFOSJHTDQW-UHFFFAOYSA-N
MW495.63 g/mol
LogP0.16
Rot. Bonds6

About 4-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]piperidine-1-sulfonamide

4-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]piperidine-1-sulfonamide (PubChem CID 54587018) has the molecular formula C20H29N7O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 4-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]piperidine-1-sulfonamide
PubChem CID54587018
Molecular FormulaC20H29N7O4S2
Molecular Weight495.63 g/mol
Exact Mass495.17
IUPAC Name4-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]piperidine-1-sulfonamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3ccnc(NC4CCN(S(N)(=O)=O)CC4)n3)cc2)CC1
InChIInChI=1S/C20H29N7O4S2/c1-25-12-14-26(15-13-25)32(28,29)18-4-2-16(3-5-18)19-6-9-22-20(24-19)23-17-7-10-27(11-8-17)33(21,30)31/h2-6,9,17H,7-8,10-15H2,1H3,(H2,21,30,31)(H,22,23,24)
InChIKeyBFMOCFOSJHTDQW-UHFFFAOYSA-N
XLogP0.16
TPSA141.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]piperidine-1-sulfonamide?
The IUPAC name of 4-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]piperidine-1-sulfonamide (CID 54587018) is 4-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]piperidine-1-sulfonamide.
What is the SMILES notation for 4-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]piperidine-1-sulfonamide?
The canonical SMILES for 4-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]piperidine-1-sulfonamide is CN1CCN(S(=O)(=O)c2ccc(-c3ccnc(NC4CCN(S(N)(=O)=O)CC4)n3)cc2)CC1.
What is the InChIKey of 4-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]piperidine-1-sulfonamide?
The InChIKey is BFMOCFOSJHTDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O4S2/c1-25-12-14-26(15-13-25)32(28,29)18-4-2-16(3-5-18)19-6-9-22-20(24-19)23-17-7-10-27(11-8-17)33(21,30)31/h2-6,9,17H,7-8,10-15H2,1H3,(H2,21,30,31)(H,22,23,24).
What are the key properties of 4-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]piperidine-1-sulfonamide?
4-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]piperidine-1-sulfonamide has a molecular weight of 495.63 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]piperidine-1-sulfonamide is sourced from PubChem (CID 54587018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).