4-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide

C19H27N7O4S2 — CID 54587020

IUPAC4-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
SMILESNS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)CC1
InChIInChI=1S/C19H27N7O4S2/c20-32(29,30)26-11-6-16(7-12-26)23-19-22-8-5-18(24-19)15-1-3-17(4-2-15)31(27,28)25-13-9-21-10-14-25/h1-5,8,16,21H,6-7,9-14H2,(H2,20,29,30)(H,22,23,24)
InChIKeyTXVZWSLFTJKNQH-UHFFFAOYSA-N
MW481.60 g/mol
LogP-0.18
Rot. Bonds6

About 4-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide

4-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide (PubChem CID 54587020) has the molecular formula C19H27N7O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
PubChem CID54587020
Molecular FormulaC19H27N7O4S2
Molecular Weight481.60 g/mol
Exact Mass481.16
IUPAC Name4-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
SMILESNS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)CC1
InChIInChI=1S/C19H27N7O4S2/c20-32(29,30)26-11-6-16(7-12-26)23-19-22-8-5-18(24-19)15-1-3-17(4-2-15)31(27,28)25-13-9-21-10-14-25/h1-5,8,16,21H,6-7,9-14H2,(H2,20,29,30)(H,22,23,24)
InChIKeyTXVZWSLFTJKNQH-UHFFFAOYSA-N
XLogP-0.18
TPSA150.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide?
The IUPAC name of 4-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide (CID 54587020) is 4-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide.
What is the SMILES notation for 4-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide?
The canonical SMILES for 4-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide is NS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)CC1.
What is the InChIKey of 4-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide?
The InChIKey is TXVZWSLFTJKNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O4S2/c20-32(29,30)26-11-6-16(7-12-26)23-19-22-8-5-18(24-19)15-1-3-17(4-2-15)31(27,28)25-13-9-21-10-14-25/h1-5,8,16,21H,6-7,9-14H2,(H2,20,29,30)(H,22,23,24).
What are the key properties of 4-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide?
4-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide has a molecular weight of 481.60 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide is sourced from PubChem (CID 54587020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).