1-(3-carbamimidoylphenyl)-1-cycloheptyl-3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]urea

C26H34FN5O3S — CID 54388093

IUPAC1-(3-carbamimidoylphenyl)-1-cycloheptyl-3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]urea
SMILES[H]/N=C(\N)c1cccc(N(C(=O)NC2CCN(S(=O)(=O)c3ccccc3F)CC2)C2CCCCCC2)c1
InChIInChI=1S/C26H34FN5O3S/c27-23-12-5-6-13-24(23)36(34,35)31-16-14-20(15-17-31)30-26(33)32(21-9-3-1-2-4-10-21)22-11-7-8-19(18-22)25(28)29/h5-8,11-13,18,20-21H,1-4,9-10,14-17H2,(H3,28,29)(H,30,33)
InChIKeyVERRWDNRYQUDOR-UHFFFAOYSA-N
MW515.66 g/mol
LogP4.20
Rot. Bonds6

About 1-(3-carbamimidoylphenyl)-1-cycloheptyl-3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]urea

1-(3-carbamimidoylphenyl)-1-cycloheptyl-3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]urea (PubChem CID 54388093) has the molecular formula C26H34FN5O3S and a molecular weight of 515.66 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-1-cycloheptyl-3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]urea.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-1-cycloheptyl-3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]urea
PubChem CID54388093
Molecular FormulaC26H34FN5O3S
Molecular Weight515.66 g/mol
Exact Mass515.24
IUPAC Name1-(3-carbamimidoylphenyl)-1-cycloheptyl-3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]urea
SMILES[H]/N=C(\N)c1cccc(N(C(=O)NC2CCN(S(=O)(=O)c3ccccc3F)CC2)C2CCCCCC2)c1
InChIInChI=1S/C26H34FN5O3S/c27-23-12-5-6-13-24(23)36(34,35)31-16-14-20(15-17-31)30-26(33)32(21-9-3-1-2-4-10-21)22-11-7-8-19(18-22)25(28)29/h5-8,11-13,18,20-21H,1-4,9-10,14-17H2,(H3,28,29)(H,30,33)
InChIKeyVERRWDNRYQUDOR-UHFFFAOYSA-N
XLogP4.20
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-1-cycloheptyl-3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]urea?
The IUPAC name of 1-(3-carbamimidoylphenyl)-1-cycloheptyl-3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]urea (CID 54388093) is 1-(3-carbamimidoylphenyl)-1-cycloheptyl-3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]urea.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-1-cycloheptyl-3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]urea?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-1-cycloheptyl-3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]urea is [H]/N=C(\N)c1cccc(N(C(=O)NC2CCN(S(=O)(=O)c3ccccc3F)CC2)C2CCCCCC2)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-1-cycloheptyl-3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]urea?
The InChIKey is VERRWDNRYQUDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O3S/c27-23-12-5-6-13-24(23)36(34,35)31-16-14-20(15-17-31)30-26(33)32(21-9-3-1-2-4-10-21)22-11-7-8-19(18-22)25(28)29/h5-8,11-13,18,20-21H,1-4,9-10,14-17H2,(H3,28,29)(H,30,33).
What are the key properties of 1-(3-carbamimidoylphenyl)-1-cycloheptyl-3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]urea?
1-(3-carbamimidoylphenyl)-1-cycloheptyl-3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]urea has a molecular weight of 515.66 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-1-cycloheptyl-3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]urea is sourced from PubChem (CID 54388093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).