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

C34H43F3N4O6S — CID 513805

IUPAC3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C34H43F3N4O6S/c1-24(2)16-18-41(48(44,45)30-13-11-28(38)12-14-30)29(22-42)5-3-4-17-39-33(43)40(20-25-6-9-27(10-7-25)34(35,36)37)21-26-8-15-31-32(19-26)47-23-46-31/h6-15,19,24,29,42H,3-5,16-18,20-23,38H2,1-2H3,(H,39,43)/t29-/m0/s1
InChIKeyYIPXLIJTJWEEMN-LJAQVGFWSA-N
MW692.80 g/mol
LogP6.00
Rot. Bonds16

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

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 513805) has the molecular formula C34H43F3N4O6S and a molecular weight of 692.80 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-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID513805
Molecular FormulaC34H43F3N4O6S
Molecular Weight692.80 g/mol
Exact Mass692.29
IUPAC Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C34H43F3N4O6S/c1-24(2)16-18-41(48(44,45)30-13-11-28(38)12-14-30)29(22-42)5-3-4-17-39-33(43)40(20-25-6-9-27(10-7-25)34(35,36)37)21-26-8-15-31-32(19-26)47-23-46-31/h6-15,19,24,29,42H,3-5,16-18,20-23,38H2,1-2H3,(H,39,43)/t29-/m0/s1
InChIKeyYIPXLIJTJWEEMN-LJAQVGFWSA-N
XLogP6.00
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 56.00
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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]methyl]urea (CID 513805) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]methyl]urea is CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(C(F)(F)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-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is YIPXLIJTJWEEMN-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H43F3N4O6S/c1-24(2)16-18-41(48(44,45)30-13-11-28(38)12-14-30)29(22-42)5-3-4-17-39-33(43)40(20-25-6-9-27(10-7-25)34(35,36)37)21-26-8-15-31-32(19-26)47-23-46-31/h6-15,19,24,29,42H,3-5,16-18,20-23,38H2,1-2H3,(H,39,43)/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-(trifluoromethyl)phenyl]methyl]urea?
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 692.80 g/mol, XLogP of 6.00, 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-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 513805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).