N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide

C30H27FN4O5S — CID 164571095

IUPACN-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)Cc1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C30H27FN4O5S/c31-28-17-23(8-11-27(28)24-16-26(36)19-32-18-24)30(38)35-14-12-34(13-15-35)25-9-6-22(7-10-25)29(37)33-41(39,40)20-21-4-2-1-3-5-21/h1-11,16-19,36H,12-15,20H2,(H,33,37)
InChIKeyMYQHVXNWEPYLPG-UHFFFAOYSA-N
MW574.63 g/mol
LogP3.82
Rot. Bonds7

About N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide

N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide (PubChem CID 164571095) has the molecular formula C30H27FN4O5S and a molecular weight of 574.63 g/mol. Its IUPAC name is N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide
PubChem CID164571095
Molecular FormulaC30H27FN4O5S
Molecular Weight574.63 g/mol
Exact Mass574.17
IUPAC NameN-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)Cc1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C30H27FN4O5S/c31-28-17-23(8-11-27(28)24-16-26(36)19-32-18-24)30(38)35-14-12-34(13-15-35)25-9-6-22(7-10-25)29(37)33-41(39,40)20-21-4-2-1-3-5-21/h1-11,16-19,36H,12-15,20H2,(H,33,37)
InChIKeyMYQHVXNWEPYLPG-UHFFFAOYSA-N
XLogP3.82
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzylsulfonyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 164571112
N-benzylsulfonyl-4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]benzamide
CID 164571152
[4-[4-[1-(Benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone
CID 167163444
N-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 167163451
N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide
CID 167163502
4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169270901
4-[4-[[4-(5-hydroxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169270912
4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide
CID 169270983
4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271020
4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169271038
4-[4-[3-Fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid
CID 169271060
4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271073

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide?
The IUPAC name of N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide (CID 164571095) is N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide is O=C(NS(=O)(=O)Cc1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1.
What is the InChIKey of N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide?
The InChIKey is MYQHVXNWEPYLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O5S/c31-28-17-23(8-11-27(28)24-16-26(36)19-32-18-24)30(38)35-14-12-34(13-15-35)25-9-6-22(7-10-25)29(37)33-41(39,40)20-21-4-2-1-3-5-21/h1-11,16-19,36H,12-15,20H2,(H,33,37).
What are the key properties of N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide?
N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide has a molecular weight of 574.63 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 164571095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).