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

C33H43N5O8S — CID 513800

IUPAC3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-nitrophenyl)methyl]urea
SMILESCC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C33H43N5O8S/c1-24(2)16-18-37(47(43,44)30-13-9-27(34)10-14-30)29(22-39)5-3-4-17-35-33(40)36(20-25-6-11-28(12-7-25)38(41)42)21-26-8-15-31-32(19-26)46-23-45-31/h6-15,19,24,29,39H,3-5,16-18,20-23,34H2,1-2H3,(H,35,40)/t29-/m0/s1
InChIKeyFKDHOENKKMWEMD-LJAQVGFWSA-N
MW669.80 g/mol
LogP4.89
Rot. Bonds17

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

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-nitrophenyl)methyl]urea (PubChem CID 513800) has the molecular formula C33H43N5O8S and a molecular weight of 669.80 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-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-nitrophenyl)methyl]urea
PubChem CID513800
Molecular FormulaC33H43N5O8S
Molecular Weight669.80 g/mol
Exact Mass669.28
IUPAC Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-nitrophenyl)methyl]urea
SMILESCC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C33H43N5O8S/c1-24(2)16-18-37(47(43,44)30-13-9-27(34)10-14-30)29(22-39)5-3-4-17-35-33(40)36(20-25-6-11-28(12-7-25)38(41)42)21-26-8-15-31-32(19-26)46-23-45-31/h6-15,19,24,29,39H,3-5,16-18,20-23,34H2,1-2H3,(H,35,40)/t29-/m0/s1
InChIKeyFKDHOENKKMWEMD-LJAQVGFWSA-N
XLogP4.89
TPSA177.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.80
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl)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-nitrophenyl)methyl]urea (CID 513800) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-nitrophenyl)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-nitrophenyl)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-nitrophenyl)methyl]urea is CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc([N+](=O)[O-])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-nitrophenyl)methyl]urea?
The InChIKey is FKDHOENKKMWEMD-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H43N5O8S/c1-24(2)16-18-37(47(43,44)30-13-9-27(34)10-14-30)29(22-39)5-3-4-17-35-33(40)36(20-25-6-11-28(12-7-25)38(41)42)21-26-8-15-31-32(19-26)46-23-45-31/h6-15,19,24,29,39H,3-5,16-18,20-23,34H2,1-2H3,(H,35,40)/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-nitrophenyl)methyl]urea?
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-nitrophenyl)methyl]urea has a molecular weight of 669.80 g/mol, XLogP of 4.89, 17 rotatable bonds, 3 hydrogen bond donors, and 9 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-nitrophenyl)methyl]urea is sourced from PubChem (CID 513800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).