(4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide

C26H37NO6S — CID 166665248

IUPAC(4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide
SMILESC=CC[C@H](C)[C@H](CCCC(O)O)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C26H37NO6S/c1-5-7-20(2)25(8-6-9-26(28)29)34(30,31)27(18-21-10-14-23(32-3)15-11-21)19-22-12-16-24(33-4)17-13-22/h5,10-17,20,25-26,28-29H,1,6-9,18-19H2,2-4H3/t20-,25-/m0/s1
InChIKeyHAZCYVGFKWRGDK-CPJSRVTESA-N
MW491.65 g/mol
LogP4.10
Rot. Bonds15

About (4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide

(4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide (PubChem CID 166665248) has the molecular formula C26H37NO6S and a molecular weight of 491.65 g/mol. Its IUPAC name is (4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide.

Molecular Properties

Compound Name(4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide
PubChem CID166665248
Molecular FormulaC26H37NO6S
Molecular Weight491.65 g/mol
Exact Mass491.23
IUPAC Name(4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide
SMILESC=CC[C@H](C)[C@H](CCCC(O)O)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C26H37NO6S/c1-5-7-20(2)25(8-6-9-26(28)29)34(30,31)27(18-21-10-14-23(32-3)15-11-21)19-22-12-16-24(33-4)17-13-22/h5,10-17,20,25-26,28-29H,1,6-9,18-19H2,2-4H3/t20-,25-/m0/s1
InChIKeyHAZCYVGFKWRGDK-CPJSRVTESA-N
XLogP4.10
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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
(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
propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate
CID 130367530
(2S)-N,N-bis[(4-methoxyphenyl)methyl]pent-4-ene-2-sulfonamide
CID 118903716
(2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118929228
[(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate
CID 166674631
(4R)-2-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methyloct-7-ene-4-sulfonamide
CID 130367372
(2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide
CID 159417411
(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
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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide?
The IUPAC name of (4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide (CID 166665248) is (4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide.
What is the SMILES notation for (4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide?
The canonical SMILES for (4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide is C=CC[C@H](C)[C@H](CCCC(O)O)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.
What is the InChIKey of (4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide?
The InChIKey is HAZCYVGFKWRGDK-CPJSRVTESA-N. The full InChI is InChI=1S/C26H37NO6S/c1-5-7-20(2)25(8-6-9-26(28)29)34(30,31)27(18-21-10-14-23(32-3)15-11-21)19-22-12-16-24(33-4)17-13-22/h5,10-17,20,25-26,28-29H,1,6-9,18-19H2,2-4H3/t20-,25-/m0/s1.
What are the key properties of (4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide?
(4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide has a molecular weight of 491.65 g/mol, XLogP of 4.10, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide is sourced from PubChem (CID 166665248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).