3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea

C31H42N4O4S — CID 513752

IUPAC3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H42N4O4S/c1-25(2)21-35(40(38,39)30-18-16-28(32)17-19-30)29(24-36)15-9-10-20-33-31(37)34(22-26-11-5-3-6-12-26)23-27-13-7-4-8-14-27/h3-8,11-14,16-19,25,29,36H,9-10,15,20-24,32H2,1-2H3,(H,33,37)/t29-/m0/s1
InChIKeyUWJGSOBAFMJAGX-LJAQVGFWSA-N
MW566.77 g/mol
LogP4.86
Rot. Bonds15

About 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea (PubChem CID 513752) has the molecular formula C31H42N4O4S and a molecular weight of 566.77 g/mol. Its IUPAC name is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea.

Molecular Properties

Compound Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea
PubChem CID513752
Molecular FormulaC31H42N4O4S
Molecular Weight566.77 g/mol
Exact Mass566.29
IUPAC Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H42N4O4S/c1-25(2)21-35(40(38,39)30-18-16-28(32)17-19-30)29(24-36)15-9-10-20-33-31(37)34(22-26-11-5-3-6-12-26)23-27-13-7-4-8-14-27/h3-8,11-14,16-19,25,29,36H,9-10,15,20-24,32H2,1-2H3,(H,33,37)/t29-/m0/s1
InChIKeyUWJGSOBAFMJAGX-LJAQVGFWSA-N
XLogP4.86
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.77
LogP ≤ 54.86
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]-1,1-dibenzylurea?
The IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea (CID 513752) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea.
What is the SMILES notation for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea?
The canonical SMILES for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea is CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea?
The InChIKey is UWJGSOBAFMJAGX-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H42N4O4S/c1-25(2)21-35(40(38,39)30-18-16-28(32)17-19-30)29(24-36)15-9-10-20-33-31(37)34(22-26-11-5-3-6-12-26)23-27-13-7-4-8-14-27/h3-8,11-14,16-19,25,29,36H,9-10,15,20-24,32H2,1-2H3,(H,33,37)/t29-/m0/s1.
What are the key properties of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea?
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea has a molecular weight of 566.77 g/mol, XLogP of 4.86, 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]-1,1-dibenzylurea is sourced from PubChem (CID 513752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).