1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea

C28H41N5O4S — CID 21428009

IUPAC1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea
SMILESCCCCCCCCc1cc(CCCNC(=O)NCCCS(=O)(=O)N=[N+]=[N-])cc(Cc2ccccc2)c1O
InChIInChI=1S/C28H41N5O4S/c1-2-3-4-5-6-10-16-25-21-24(22-26(27(25)34)20-23-13-8-7-9-14-23)15-11-17-30-28(35)31-18-12-19-38(36,37)33-32-29/h7-9,13-14,21-22,34H,2-6,10-12,15-20H2,1H3,(H2,30,31,35)
InChIKeyYFHWTXSFFWPJDP-UHFFFAOYSA-N
MW543.73 g/mol
LogP6.15
Rot. Bonds18

About 1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea

1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea (PubChem CID 21428009) has the molecular formula C28H41N5O4S and a molecular weight of 543.73 g/mol. Its IUPAC name is 1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea.

Molecular Properties

Compound Name1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea
PubChem CID21428009
Molecular FormulaC28H41N5O4S
Molecular Weight543.73 g/mol
Exact Mass543.29
IUPAC Name1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea
SMILESCCCCCCCCc1cc(CCCNC(=O)NCCCS(=O)(=O)N=[N+]=[N-])cc(Cc2ccccc2)c1O
InChIInChI=1S/C28H41N5O4S/c1-2-3-4-5-6-10-16-25-21-24(22-26(27(25)34)20-23-13-8-7-9-14-23)15-11-17-30-28(35)31-18-12-19-38(36,37)33-32-29/h7-9,13-14,21-22,34H,2-6,10-12,15-20H2,1H3,(H2,30,31,35)
InChIKeyYFHWTXSFFWPJDP-UHFFFAOYSA-N
XLogP6.15
TPSA144.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea?
The IUPAC name of 1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea (CID 21428009) is 1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea.
What is the SMILES notation for 1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea?
The canonical SMILES for 1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea is CCCCCCCCc1cc(CCCNC(=O)NCCCS(=O)(=O)N=[N+]=[N-])cc(Cc2ccccc2)c1O.
What is the InChIKey of 1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea?
The InChIKey is YFHWTXSFFWPJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O4S/c1-2-3-4-5-6-10-16-25-21-24(22-26(27(25)34)20-23-13-8-7-9-14-23)15-11-17-30-28(35)31-18-12-19-38(36,37)33-32-29/h7-9,13-14,21-22,34H,2-6,10-12,15-20H2,1H3,(H2,30,31,35).
What are the key properties of 1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea?
1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea has a molecular weight of 543.73 g/mol, XLogP of 6.15, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea is sourced from PubChem (CID 21428009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).