(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

C48H66N2O10S2 — CID 158176703

IUPAC(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
SMILESC=CC[C@H](C)[C@@H](CCO)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.C=CC[C@H](C)[C@H](CCO)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/2C24H33NO5S/c2*1-5-6-19(2)24(15-16-26)31(27,28)25(17-20-7-11-22(29-3)12-8-20)18-21-9-13-23(30-4)14-10-21/h2*5,7-14,19,24,26H,1,6,15-18H2,2-4H3/t19-,24+;19-,24-/m00/s1
InChIKeyFYBVYQSDJCOZCW-AWVIXAMPSA-N
MW895.19 g/mol
LogP8.00
Rot. Bonds26

About (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

(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 (PubChem CID 158176703) has the molecular formula C48H66N2O10S2 and a molecular weight of 895.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158176703
Molecular FormulaC48H66N2O10S2
Molecular Weight895.19 g/mol
Exact Mass894.42
IUPAC Name(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
SMILESC=CC[C@H](C)[C@@H](CCO)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.C=CC[C@H](C)[C@H](CCO)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/2C24H33NO5S/c2*1-5-6-19(2)24(15-16-26)31(27,28)25(17-20-7-11-22(29-3)12-8-20)18-21-9-13-23(30-4)14-10-21/h2*5,7-14,19,24,26H,1,6,15-18H2,2-4H3/t19-,24+;19-,24-/m00/s1
InChIKeyFYBVYQSDJCOZCW-AWVIXAMPSA-N
XLogP8.00
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.19
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(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
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
[(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate
CID 166674631
(2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118929228
(4R)-2-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methyloct-7-ene-4-sulfonamide
CID 130367372
(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
N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide
CID 170936388

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@H](C)[C@@H](CCO)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.C=CC[C@H](C)[C@H](CCO)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.
What is the InChIKey of (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?
The InChIKey is FYBVYQSDJCOZCW-AWVIXAMPSA-N. The full InChI is InChI=1S/2C24H33NO5S/c2*1-5-6-19(2)24(15-16-26)31(27,28)25(17-20-7-11-22(29-3)12-8-20)18-21-9-13-23(30-4)14-10-21/h2*5,7-14,19,24,26H,1,6,15-18H2,2-4H3/t19-,24+;19-,24-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 895.19 g/mol, XLogP of 8.00, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158176703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).