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

C33H44N4O6S — CID 513812

IUPAC3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea
SMILESCC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C33H44N4O6S/c1-25(2)17-19-37(44(40,41)30-14-12-28(34)13-15-30)29(23-38)10-6-7-18-35-33(39)36(21-26-8-4-3-5-9-26)22-27-11-16-31-32(20-27)43-24-42-31/h3-5,8-9,11-16,20,25,29,38H,6-7,10,17-19,21-24,34H2,1-2H3,(H,35,39)/t29-/m0/s1
InChIKeyHCFIPXMDHMTYDP-LJAQVGFWSA-N
MW624.80 g/mol
LogP4.98
Rot. Bonds16

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

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea (PubChem CID 513812) has the molecular formula C33H44N4O6S and a molecular weight of 624.80 g/mol. Its IUPAC name is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea.

Molecular Properties

Compound Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea
PubChem CID513812
Molecular FormulaC33H44N4O6S
Molecular Weight624.80 g/mol
Exact Mass624.30
IUPAC Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea
SMILESCC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C33H44N4O6S/c1-25(2)17-19-37(44(40,41)30-14-12-28(34)13-15-30)29(23-38)10-6-7-18-35-33(39)36(21-26-8-4-3-5-9-26)22-27-11-16-31-32(20-27)43-24-42-31/h3-5,8-9,11-16,20,25,29,38H,6-7,10,17-19,21-24,34H2,1-2H3,(H,35,39)/t29-/m0/s1
InChIKeyHCFIPXMDHMTYDP-LJAQVGFWSA-N
XLogP4.98
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.80
LogP ≤ 54.98
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-benzylurea?
The IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea (CID 513812) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea.
What is the SMILES notation for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea?
The canonical SMILES for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea is CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)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-benzylurea?
The InChIKey is HCFIPXMDHMTYDP-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H44N4O6S/c1-25(2)17-19-37(44(40,41)30-14-12-28(34)13-15-30)29(23-38)10-6-7-18-35-33(39)36(21-26-8-4-3-5-9-26)22-27-11-16-31-32(20-27)43-24-42-31/h3-5,8-9,11-16,20,25,29,38H,6-7,10,17-19,21-24,34H2,1-2H3,(H,35,39)/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-benzylurea?
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea has a molecular weight of 624.80 g/mol, XLogP of 4.98, 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-benzylurea is sourced from PubChem (CID 513812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).