4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide

C16H22FN3O4S — CID 70716405

IUPAC4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide
SMILESCC(C)CN1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2F)C(C)C1=O
InChIInChI=1S/C16H22FN3O4S/c1-10(2)9-19-6-7-20(11(3)15(19)21)16(22)13-8-12(25(18,23)24)4-5-14(13)17/h4-5,8,10-11H,6-7,9H2,1-3H3,(H2,18,23,24)
InChIKeyIZNOZRCDMAQLKM-UHFFFAOYSA-N
MW371.43 g/mol
LogP0.80
Rot. Bonds4

About 4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide

4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide (PubChem CID 70716405) has the molecular formula C16H22FN3O4S and a molecular weight of 371.43 g/mol. Its IUPAC name is 4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide
PubChem CID70716405
Molecular FormulaC16H22FN3O4S
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Name4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide
SMILESCC(C)CN1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2F)C(C)C1=O
InChIInChI=1S/C16H22FN3O4S/c1-10(2)9-19-6-7-20(11(3)15(19)21)16(22)13-8-12(25(18,23)24)4-5-14(13)17/h4-5,8,10-11H,6-7,9H2,1-3H3,(H2,18,23,24)
InChIKeyIZNOZRCDMAQLKM-UHFFFAOYSA-N
XLogP0.80
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide (CID 70716405) is 4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide is CC(C)CN1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2F)C(C)C1=O.
What is the InChIKey of 4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is IZNOZRCDMAQLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O4S/c1-10(2)9-19-6-7-20(11(3)15(19)21)16(22)13-8-12(25(18,23)24)4-5-14(13)17/h4-5,8,10-11H,6-7,9H2,1-3H3,(H2,18,23,24).
What are the key properties of 4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide?
4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 371.43 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 70716405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).