1-[4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine

C21H30FN5O2S — CID 47065147

IUPAC1-[4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine
SMILESCCCCN(C)S(=O)(=O)NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H30FN5O2S/c1-3-4-11-25(2)30(28,29)24-17-18-9-10-23-21(16-18)27-14-12-26(13-15-27)20-7-5-19(22)6-8-20/h5-10,16,24H,3-4,11-15,17H2,1-2H3
InChIKeyVRQVPWVDCXBTHG-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.61
Rot. Bonds9

About 1-[4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine

1-[4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine (PubChem CID 47065147) has the molecular formula C21H30FN5O2S and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine
PubChem CID47065147
Molecular FormulaC21H30FN5O2S
Molecular Weight435.57 g/mol
Exact Mass435.21
IUPAC Name1-[4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine
SMILESCCCCN(C)S(=O)(=O)NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H30FN5O2S/c1-3-4-11-25(2)30(28,29)24-17-18-9-10-23-21(16-18)27-14-12-26(13-15-27)20-7-5-19(22)6-8-20/h5-10,16,24H,3-4,11-15,17H2,1-2H3
InChIKeyVRQVPWVDCXBTHG-UHFFFAOYSA-N
XLogP2.61
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine (CID 47065147) is 1-[4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine is CCCCN(C)S(=O)(=O)NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is VRQVPWVDCXBTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O2S/c1-3-4-11-25(2)30(28,29)24-17-18-9-10-23-21(16-18)27-14-12-26(13-15-27)20-7-5-19(22)6-8-20/h5-10,16,24H,3-4,11-15,17H2,1-2H3.
What are the key properties of 1-[4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine?
1-[4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 435.57 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 47065147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).