3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea

C31H41FN4O4S — CID 513779

IUPAC3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc(F)cc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H41FN4O4S/c1-24(2)20-36(41(39,40)30-17-15-28(33)16-18-30)29(23-37)10-6-7-19-34-31(38)35(21-25-8-4-3-5-9-25)22-26-11-13-27(32)14-12-26/h3-5,8-9,11-18,24,29,37H,6-7,10,19-23,33H2,1-2H3,(H,34,38)/t29-/m0/s1
InChIKeyGIKRNNJJZKPFLJ-LJAQVGFWSA-N
MW584.76 g/mol
LogP5.00
Rot. Bonds15

About 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea (PubChem CID 513779) has the molecular formula C31H41FN4O4S and a molecular weight of 584.76 g/mol. Its IUPAC name is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea
PubChem CID513779
Molecular FormulaC31H41FN4O4S
Molecular Weight584.76 g/mol
Exact Mass584.28
IUPAC Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc(F)cc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H41FN4O4S/c1-24(2)20-36(41(39,40)30-17-15-28(33)16-18-30)29(23-37)10-6-7-19-34-31(38)35(21-25-8-4-3-5-9-25)22-26-11-13-27(32)14-12-26/h3-5,8-9,11-18,24,29,37H,6-7,10,19-23,33H2,1-2H3,(H,34,38)/t29-/m0/s1
InChIKeyGIKRNNJJZKPFLJ-LJAQVGFWSA-N
XLogP5.00
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.76
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea (CID 513779) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea is CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc(F)cc1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea?
The InChIKey is GIKRNNJJZKPFLJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H41FN4O4S/c1-24(2)20-36(41(39,40)30-17-15-28(33)16-18-30)29(23-37)10-6-7-19-34-31(38)35(21-25-8-4-3-5-9-25)22-26-11-13-27(32)14-12-26/h3-5,8-9,11-18,24,29,37H,6-7,10,19-23,33H2,1-2H3,(H,34,38)/t29-/m0/s1.
What are the key properties of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea?
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 584.76 g/mol, XLogP of 5.00, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 513779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).