(2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide

C26H35NO6S — CID 159417411

IUPAC(2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide
SMILESC=CC[C@H](O)[C@@H](CC1CCCO1)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C26H35NO6S/c1-4-6-25(28)26(17-24-7-5-16-33-24)34(29,30)27(18-20-8-12-22(31-2)13-9-20)19-21-10-14-23(32-3)15-11-21/h4,8-15,24-26,28H,1,5-7,16-19H2,2-3H3/t24?,25-,26+/m0/s1
InChIKeyPLCSHNHFLYOLOW-XBCLTQTASA-N
MW489.63 g/mol
LogP3.91
Rot. Bonds13

About (2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide

(2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide (PubChem CID 159417411) has the molecular formula C26H35NO6S and a molecular weight of 489.63 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide
PubChem CID159417411
Molecular FormulaC26H35NO6S
Molecular Weight489.63 g/mol
Exact Mass489.22
IUPAC Name(2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide
SMILESC=CC[C@H](O)[C@@H](CC1CCCO1)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C26H35NO6S/c1-4-6-25(28)26(17-24-7-5-16-33-24)34(29,30)27(18-20-8-12-22(31-2)13-9-20)19-21-10-14-23(32-3)15-11-21/h4,8-15,24-26,28H,1,5-7,16-19H2,2-3H3/t24?,25-,26+/m0/s1
InChIKeyPLCSHNHFLYOLOW-XBCLTQTASA-N
XLogP3.91
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine
CID 162473194
(2R,3R)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide
CID 118903663
(2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide
CID 118903556
(1R,2R)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118910363
(2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118929228
(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
2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one
CID 155008355
2-[(4-methoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-ol
CID 66058016
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
[(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate
CID 166674631
2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane
CID 66043103

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide?
The IUPAC name of (2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide (CID 159417411) is (2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide.
What is the SMILES notation for (2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide?
The canonical SMILES for (2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide is C=CC[C@H](O)[C@@H](CC1CCCO1)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.
What is the InChIKey of (2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide?
The InChIKey is PLCSHNHFLYOLOW-XBCLTQTASA-N. The full InChI is InChI=1S/C26H35NO6S/c1-4-6-25(28)26(17-24-7-5-16-33-24)34(29,30)27(18-20-8-12-22(31-2)13-9-20)19-21-10-14-23(32-3)15-11-21/h4,8-15,24-26,28H,1,5-7,16-19H2,2-3H3/t24?,25-,26+/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide?
(2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide has a molecular weight of 489.63 g/mol, XLogP of 3.91, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide is sourced from PubChem (CID 159417411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).