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

C27H32N6O4S — CID 10174878

IUPACN-hydroxy-2-[4-[4-[3-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(CCN5CCCC5)c4)cc3)CC2)nc1
InChIInChI=1S/C27H32N6O4S/c34-26(30-35)24-19-28-27(29-20-24)32-14-16-33(17-15-32)38(36,37)25-8-6-22(7-9-25)23-5-3-4-21(18-23)10-13-31-11-1-2-12-31/h3-9,18-20,35H,1-2,10-17H2,(H,30,34)
InChIKeyGKXNQXIMDIQAFO-UHFFFAOYSA-N
MW536.66 g/mol
LogP2.41
Rot. Bonds8

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

N-hydroxy-2-[4-[4-[3-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 10174878) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is N-hydroxy-2-[4-[4-[3-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[4-[4-[3-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID10174878
Molecular FormulaC27H32N6O4S
Molecular Weight536.66 g/mol
Exact Mass536.22
IUPAC NameN-hydroxy-2-[4-[4-[3-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(CCN5CCCC5)c4)cc3)CC2)nc1
InChIInChI=1S/C27H32N6O4S/c34-26(30-35)24-19-28-27(29-20-24)32-14-16-33(17-15-32)38(36,37)25-8-6-22(7-9-25)23-5-3-4-21(18-23)10-13-31-11-1-2-12-31/h3-9,18-20,35H,1-2,10-17H2,(H,30,34)
InChIKeyGKXNQXIMDIQAFO-UHFFFAOYSA-N
XLogP2.41
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 52.41
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-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[4-[4-[3-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (CID 10174878) is N-hydroxy-2-[4-[4-[3-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[4-[4-[3-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[4-[4-[3-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(CCN5CCCC5)c4)cc3)CC2)nc1.
What is the InChIKey of N-hydroxy-2-[4-[4-[3-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is GKXNQXIMDIQAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S/c34-26(30-35)24-19-28-27(29-20-24)32-14-16-33(17-15-32)38(36,37)25-8-6-22(7-9-25)23-5-3-4-21(18-23)10-13-31-11-1-2-12-31/h3-9,18-20,35H,1-2,10-17H2,(H,30,34).
What are the key properties of N-hydroxy-2-[4-[4-[3-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
N-hydroxy-2-[4-[4-[3-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 536.66 g/mol, XLogP of 2.41, 8 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-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 10174878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).