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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Related Compounds

1-[4-[(dipropylsulfamoylamino)methyl]-2-pyridinyl]-4-(4-fluorophenyl)piperazine
CID 47065148
4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-pyrrolidin-1-ylpyridine
CID 47027396
4-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-2-piperidin-1-ylpyridine
CID 87024756
1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129280
4-[4-[(diethylsulfamoylamino)methyl]-2-pyridinyl]morpholine
CID 35402758
4-[[[butyl(methyl)sulfamoyl]amino]methyl]-2-phenylmethoxypyridine
CID 47064895
N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916233
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]-N-(furan-2-ylmethyl)methanamine
CID 47052543
2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-propylguanidine
CID 111061819
1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110944191
2-(1,3-benzodioxol-5-ylmethoxy)-4-[[[butyl(methyl)sulfamoyl]amino]methyl]pyridine
CID 47065062
N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955704

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).