[(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate

C33H41NO7S — CID 166674631

IUPAC[(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate
SMILESC=CC[C@H](C)C(C[C@H](COC)OC(=O)c1ccccc1)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C33H41NO7S/c1-6-10-25(2)32(21-31(24-38-3)41-33(35)28-11-8-7-9-12-28)42(36,37)34(22-26-13-17-29(39-4)18-14-26)23-27-15-19-30(40-5)20-16-27/h6-9,11-20,25,31-32H,1,10,21-24H2,2-5H3/t25-,31+,32?/m0/s1
InChIKeyWPSYLGAFXJOYLD-VRGWCOAZSA-N
MW595.76 g/mol
LogP5.88
Rot. Bonds17

About [(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate

[(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate (PubChem CID 166674631) has the molecular formula C33H41NO7S and a molecular weight of 595.76 g/mol. Its IUPAC name is [(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate
PubChem CID166674631
Molecular FormulaC33H41NO7S
Molecular Weight595.76 g/mol
Exact Mass595.26
IUPAC Name[(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate
SMILESC=CC[C@H](C)C(C[C@H](COC)OC(=O)c1ccccc1)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C33H41NO7S/c1-6-10-25(2)32(21-31(24-38-3)41-33(35)28-11-8-7-9-12-28)42(36,37)34(22-26-13-17-29(39-4)18-14-26)23-27-15-19-30(40-5)20-16-27/h6-9,11-20,25,31-32H,1,10,21-24H2,2-5H3/t25-,31+,32?/m0/s1
InChIKeyWPSYLGAFXJOYLD-VRGWCOAZSA-N
XLogP5.88
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.76
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfonamide;(3S,4S)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfonamide
CID 158176703
propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate
CID 130367530
(4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide
CID 166665248
(1R,2R)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118910363
(2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide
CID 118903556
(2R,3R)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide
CID 118903663
(2S)-N,N-bis[(4-methoxyphenyl)methyl]pent-4-ene-2-sulfonamide
CID 118903716
(2R)-1-methoxy-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]pent-4-ene-2-sulfonamide;(2S)-1-methoxy-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]pent-4-ene-2-sulfonamide
CID 159970281
(2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118929228
(2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide
CID 159417411
methyl (2R)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]pent-4-enoate;methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]pent-4-enoate
CID 158126674
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate?
The IUPAC name of [(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate (CID 166674631) is [(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate.
What is the SMILES notation for [(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate?
The canonical SMILES for [(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate is C=CC[C@H](C)C(C[C@H](COC)OC(=O)c1ccccc1)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.
What is the InChIKey of [(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate?
The InChIKey is WPSYLGAFXJOYLD-VRGWCOAZSA-N. The full InChI is InChI=1S/C33H41NO7S/c1-6-10-25(2)32(21-31(24-38-3)41-33(35)28-11-8-7-9-12-28)42(36,37)34(22-26-13-17-29(39-4)18-14-26)23-27-15-19-30(40-5)20-16-27/h6-9,11-20,25,31-32H,1,10,21-24H2,2-5H3/t25-,31+,32?/m0/s1.
What are the key properties of [(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate?
[(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate has a molecular weight of 595.76 g/mol, XLogP of 5.88, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate is sourced from PubChem (CID 166674631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).