N-hydroxy-2-[4-[4-[3-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide

C27H34N6O4S — CID 10311765

IUPACN-hydroxy-2-[4-[4-[3-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
SMILESCC(C)N(C)CCc1cccc(-c2ccc(S(=O)(=O)N3CCN(c4ncc(C(=O)NO)cn4)CC3)cc2)c1
InChIInChI=1S/C27H34N6O4S/c1-20(2)31(3)12-11-21-5-4-6-23(17-21)22-7-9-25(10-8-22)38(36,37)33-15-13-32(14-16-33)27-28-18-24(19-29-27)26(34)30-35/h4-10,17-20,35H,11-16H2,1-3H3,(H,30,34)
InChIKeyLLVUOYCWFSOZHP-UHFFFAOYSA-N
MW538.67 g/mol
LogP2.66
Rot. Bonds9

About N-hydroxy-2-[4-[4-[3-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[4-[4-[3-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 10311765) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-hydroxy-2-[4-[4-[3-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[4-[4-[3-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID10311765
Molecular FormulaC27H34N6O4S
Molecular Weight538.67 g/mol
Exact Mass538.24
IUPAC NameN-hydroxy-2-[4-[4-[3-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
SMILESCC(C)N(C)CCc1cccc(-c2ccc(S(=O)(=O)N3CCN(c4ncc(C(=O)NO)cn4)CC3)cc2)c1
InChIInChI=1S/C27H34N6O4S/c1-20(2)31(3)12-11-21-5-4-6-23(17-21)22-7-9-25(10-8-22)38(36,37)33-15-13-32(14-16-33)27-28-18-24(19-29-27)26(34)30-35/h4-10,17-20,35H,11-16H2,1-3H3,(H,30,34)
InChIKeyLLVUOYCWFSOZHP-UHFFFAOYSA-N
XLogP2.66
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 52.66
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-[methyl(propan-2-yl)amino]ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[4-[4-[3-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (CID 10311765) is N-hydroxy-2-[4-[4-[3-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[4-[4-[3-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[4-[4-[3-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is CC(C)N(C)CCc1cccc(-c2ccc(S(=O)(=O)N3CCN(c4ncc(C(=O)NO)cn4)CC3)cc2)c1.
What is the InChIKey of N-hydroxy-2-[4-[4-[3-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is LLVUOYCWFSOZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-20(2)31(3)12-11-21-5-4-6-23(17-21)22-7-9-25(10-8-22)38(36,37)33-15-13-32(14-16-33)27-28-18-24(19-29-27)26(34)30-35/h4-10,17-20,35H,11-16H2,1-3H3,(H,30,34).
What are the key properties of N-hydroxy-2-[4-[4-[3-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
N-hydroxy-2-[4-[4-[3-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 538.67 g/mol, XLogP of 2.66, 9 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-[methyl(propan-2-yl)amino]ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 10311765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).