4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide

C27H29NO3S — CID 135056153

IUPAC4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide
SMILESC=CC(COCc1ccccc1)N([C@H](C=C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H29NO3S/c1-4-25(21-31-20-23-12-8-6-9-13-23)28(27(5-2)24-14-10-7-11-15-24)32(29,30)26-18-16-22(3)17-19-26/h4-19,25,27H,1-2,20-21H2,3H3/t25?,27-/m1/s1
InChIKeyKRRFRBPGQMXVIG-ZCJYOONXSA-N
MW447.60 g/mol
LogP5.68
Rot. Bonds11

About 4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide

4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide (PubChem CID 135056153) has the molecular formula C27H29NO3S and a molecular weight of 447.60 g/mol. Its IUPAC name is 4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide
PubChem CID135056153
Molecular FormulaC27H29NO3S
Molecular Weight447.60 g/mol
Exact Mass447.19
IUPAC Name4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide
SMILESC=CC(COCc1ccccc1)N([C@H](C=C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H29NO3S/c1-4-25(21-31-20-23-12-8-6-9-13-23)28(27(5-2)24-14-10-7-11-15-24)32(29,30)26-18-16-22(3)17-19-26/h4-19,25,27H,1-2,20-21H2,3H3/t25?,27-/m1/s1
InChIKeyKRRFRBPGQMXVIG-ZCJYOONXSA-N
XLogP5.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide
CID 16746519
(R,R)-Ts-DENEB(regR)
CID 121235224
(S,S)-Ts-DENEB(regR)
CID 121235453
(6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011637
2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1lambda6,2-benzothiazine 1,1-dioxide
CID 16746524
(6R,7S)-6-methyl-5-[(2-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011629
(6R,7S)-5-[(2-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011630
(6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011633
(1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane
CID 50919291
benzyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384073
9-Benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylene-1,5,9-triazacyclododecane
CID 3011742
1,3-Oxazine, tetrahydro-3-((4-methylphenyl)sulfonyl)-6-(4-morpholinylmethyl)-2-phenyl-
CID 218558

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide (CID 135056153) is 4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide is C=CC(COCc1ccccc1)N([C@H](C=C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide?
The InChIKey is KRRFRBPGQMXVIG-ZCJYOONXSA-N. The full InChI is InChI=1S/C27H29NO3S/c1-4-25(21-31-20-23-12-8-6-9-13-23)28(27(5-2)24-14-10-7-11-15-24)32(29,30)26-18-16-22(3)17-19-26/h4-19,25,27H,1-2,20-21H2,3H3/t25?,27-/m1/s1.
What are the key properties of 4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide?
4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide has a molecular weight of 447.60 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide is sourced from PubChem (CID 135056153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).