N-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide

C25H27NO3S — CID 135055855

IUPACN-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide
SMILESC=C[C@@H](COCc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H27NO3S/c1-3-24(20-29-19-23-12-8-5-9-13-23)26(18-22-10-6-4-7-11-22)30(27,28)25-16-14-21(2)15-17-25/h3-17,24H,1,18-20H2,2H3/t24-/m0/s1
InChIKeyJEZYZJVUBRUWAA-DEOSSOPVSA-N
MW421.56 g/mol
LogP4.96
Rot. Bonds10

About N-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide

N-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide (PubChem CID 135055855) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide
PubChem CID135055855
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC NameN-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide
SMILESC=C[C@@H](COCc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H27NO3S/c1-3-24(20-29-19-23-12-8-5-9-13-23)26(18-22-10-6-4-7-11-22)30(27,28)25-16-14-21(2)15-17-25/h3-17,24H,1,18-20H2,2H3/t24-/m0/s1
InChIKeyJEZYZJVUBRUWAA-DEOSSOPVSA-N
XLogP4.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.96
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
2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1lambda6,2-benzothiazine 1,1-dioxide
CID 16746524
(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
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
6-(Methoxymethyl)-3-(4-methylbenzene-1-sulfonyl)-2-phenyl-1,3-oxazinane
CID 218606
(6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011628
(5R)-4-benzyl-5-(phenylmethoxymethyl)-1,3,4-oxathiazinane 3,3-dioxide
CID 49865930
(5S)-4-benzyl-5-(phenylmethoxymethyl)-1,3,4-oxathiazinane 3,3-dioxide
CID 49865931

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide?
The IUPAC name of N-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide (CID 135055855) is N-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide is C=C[C@@H](COCc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide?
The InChIKey is JEZYZJVUBRUWAA-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-3-24(20-29-19-23-12-8-5-9-13-23)26(18-22-10-6-4-7-11-22)30(27,28)25-16-14-21(2)15-17-25/h3-17,24H,1,18-20H2,2H3/t24-/m0/s1.
What are the key properties of N-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide?
N-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide has a molecular weight of 421.56 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide is sourced from PubChem (CID 135055855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).