N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide

C26H30N6O4S — CID 10174714

IUPACN-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(CN5CCCC5)c4)cc3)CC2)nc1
InChIInChI=1S/C26H30N6O4S/c33-25(29-34)23-17-27-26(28-18-23)31-12-14-32(15-13-31)37(35,36)24-8-6-21(7-9-24)22-5-3-4-20(16-22)19-30-10-1-2-11-30/h3-9,16-18,34H,1-2,10-15,19H2,(H,29,33)
InChIKeyVOQPVKADCMRFLU-UHFFFAOYSA-N
MW522.63 g/mol
LogP2.37
Rot. Bonds7

About N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 10174714) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID10174714
Molecular FormulaC26H30N6O4S
Molecular Weight522.63 g/mol
Exact Mass522.20
IUPAC NameN-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(CN5CCCC5)c4)cc3)CC2)nc1
InChIInChI=1S/C26H30N6O4S/c33-25(29-34)23-17-27-26(28-18-23)31-12-14-32(15-13-31)37(35,36)24-8-6-21(7-9-24)22-5-3-4-20(16-22)19-30-10-1-2-11-30/h3-9,16-18,34H,1-2,10-15,19H2,(H,29,33)
InChIKeyVOQPVKADCMRFLU-UHFFFAOYSA-N
XLogP2.37
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (CID 10174714) is N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(CN5CCCC5)c4)cc3)CC2)nc1.
What is the InChIKey of N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is VOQPVKADCMRFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S/c33-25(29-34)23-17-27-26(28-18-23)31-12-14-32(15-13-31)37(35,36)24-8-6-21(7-9-24)22-5-3-4-20(16-22)19-30-10-1-2-11-30/h3-9,16-18,34H,1-2,10-15,19H2,(H,29,33).
What are the key properties of N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 10174714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).