N-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide

C38H43NO5S — CID 134846805

IUPACN-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide
SMILESC=CCCN([C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H43NO5S/c1-4-6-26-39(45(40,41)35-24-22-31(3)23-25-35)36(30-42-27-32-16-10-7-11-17-32)38(44-29-34-20-14-9-15-21-34)37(5-2)43-28-33-18-12-8-13-19-33/h4-5,7-25,36-38H,1-2,6,26-30H2,3H3/t36-,37-,38-/m1/s1
InChIKeyYVJDSUQDBYTSFO-UJTUJTOWSA-N
MW625.83 g/mol
LogP7.50
Rot. Bonds19

About N-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide

N-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide (PubChem CID 134846805) has the molecular formula C38H43NO5S and a molecular weight of 625.83 g/mol. Its IUPAC name is N-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide
PubChem CID134846805
Molecular FormulaC38H43NO5S
Molecular Weight625.83 g/mol
Exact Mass625.29
IUPAC NameN-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide
SMILESC=CCCN([C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H43NO5S/c1-4-6-26-39(45(40,41)35-24-22-31(3)23-25-35)36(30-42-27-32-16-10-7-11-17-32)38(44-29-34-20-14-9-15-21-34)37(5-2)43-28-33-18-12-8-13-19-33/h4-5,7-25,36-38H,1-2,6,26-30H2,3H3/t36-,37-,38-/m1/s1
InChIKeyYVJDSUQDBYTSFO-UJTUJTOWSA-N
XLogP7.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.83
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S,4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridine
CID 76309849
2-[[(2S,4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3-methyl-1-(4-methylphenyl)sulfonylaziridine
CID 76317070
3-[[(2S,4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 76317071
4-[(4-Methylphenyl)sulfonyl]-2,6-diphenylmorpholine
CID 1216322
N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide
CID 11490193
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidin-3-ol
CID 57542209
(5R,7R)-5-ethyl-4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-oxazepane
CID 44254097
(2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine
CID 56931791
(2S,6S)-4-(4-methylphenyl)sulfonyl-2,6-diphenylmorpholine
CID 92952205
[(2S,3R,4R,5S)-1-(4-methylphenyl)sulfonyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methyl acetate
CID 101391043
N-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 101417564
(2S)-1-(4-methylphenyl)sulfonyl-2-[(1R)-1-phenylmethoxypropyl]-3,6-dihydro-2H-pyridine
CID 101417565

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide?
The IUPAC name of N-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide (CID 134846805) is N-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide.
What is the SMILES notation for N-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide?
The canonical SMILES for N-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide is C=CCCN([C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide?
The InChIKey is YVJDSUQDBYTSFO-UJTUJTOWSA-N. The full InChI is InChI=1S/C38H43NO5S/c1-4-6-26-39(45(40,41)35-24-22-31(3)23-25-35)36(30-42-27-32-16-10-7-11-17-32)38(44-29-34-20-14-9-15-21-34)37(5-2)43-28-33-18-12-8-13-19-33/h4-5,7-25,36-38H,1-2,6,26-30H2,3H3/t36-,37-,38-/m1/s1.
What are the key properties of N-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide?
N-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide has a molecular weight of 625.83 g/mol, XLogP of 7.50, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide is sourced from PubChem (CID 134846805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).