3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea

C33H43FN4O6S — CID 513813

IUPAC3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea
SMILESCC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C33H43FN4O6S/c1-24(2)16-18-38(45(41,42)30-13-11-28(35)12-14-30)29(22-39)5-3-4-17-36-33(40)37(20-25-6-9-27(34)10-7-25)21-26-8-15-31-32(19-26)44-23-43-31/h6-15,19,24,29,39H,3-5,16-18,20-23,35H2,1-2H3,(H,36,40)/t29-/m0/s1
InChIKeyWMJABJAWSXWQQI-LJAQVGFWSA-N
MW642.79 g/mol
LogP5.12
Rot. Bonds16

About 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea (PubChem CID 513813) has the molecular formula C33H43FN4O6S and a molecular weight of 642.79 g/mol. Its IUPAC name is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea
PubChem CID513813
Molecular FormulaC33H43FN4O6S
Molecular Weight642.79 g/mol
Exact Mass642.29
IUPAC Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea
SMILESCC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C33H43FN4O6S/c1-24(2)16-18-38(45(41,42)30-13-11-28(35)12-14-30)29(22-39)5-3-4-17-36-33(40)37(20-25-6-9-27(34)10-7-25)21-26-8-15-31-32(19-26)44-23-43-31/h6-15,19,24,29,39H,3-5,16-18,20-23,35H2,1-2H3,(H,36,40)/t29-/m0/s1
InChIKeyWMJABJAWSXWQQI-LJAQVGFWSA-N
XLogP5.12
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea (CID 513813) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea is CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea?
The InChIKey is WMJABJAWSXWQQI-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H43FN4O6S/c1-24(2)16-18-38(45(41,42)30-13-11-28(35)12-14-30)29(22-39)5-3-4-17-36-33(40)37(20-25-6-9-27(34)10-7-25)21-26-8-15-31-32(19-26)44-23-43-31/h6-15,19,24,29,39H,3-5,16-18,20-23,35H2,1-2H3,(H,36,40)/t29-/m0/s1.
What are the key properties of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea?
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 642.79 g/mol, XLogP of 5.12, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 513813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).