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

C18H21NO3S — CID 11088864

IUPAC4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide
SMILESC=C[C@@H](COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO3S/c1-3-17(14-22-13-16-7-5-4-6-8-16)19-23(20,21)18-11-9-15(2)10-12-18/h3-12,17,19H,1,13-14H2,2H3/t17-/m0/s1
InChIKeySIYBEXZYXPOKRX-KRWDZBQOSA-N
MW331.44 g/mol
LogP3.04
Rot. Bonds8

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

4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide (PubChem CID 11088864) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide
PubChem CID11088864
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide
SMILESC=C[C@@H](COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO3S/c1-3-17(14-22-13-16-7-5-4-6-8-16)19-23(20,21)18-11-9-15(2)10-12-18/h3-12,17,19H,1,13-14H2,2H3/t17-/m0/s1
InChIKeySIYBEXZYXPOKRX-KRWDZBQOSA-N
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide (CID 11088864) is 4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide is C=C[C@@H](COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide?
The InChIKey is SIYBEXZYXPOKRX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-3-17(14-22-13-16-7-5-4-6-8-16)19-23(20,21)18-11-9-15(2)10-12-18/h3-12,17,19H,1,13-14H2,2H3/t17-/m0/s1.
What are the key properties of 4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide?
4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide is sourced from PubChem (CID 11088864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).