1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene

C20H23NO4S — CID 87616052

IUPAC1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene
SMILES[C-]#[N+]C(c1cc(C(C)C)c(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4S/c1-13(2)16-11-17(19(25-6)12-18(16)24-5)20(21-4)26(22,23)15-9-7-14(3)8-10-15/h7-13,20H,1-3,5-6H3
InChIKeyYMWNTYRZPGVQOX-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.53
Rot. Bonds6

About 1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene

1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene (PubChem CID 87616052) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene
PubChem CID87616052
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene
SMILES[C-]#[N+]C(c1cc(C(C)C)c(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4S/c1-13(2)16-11-17(19(25-6)12-18(16)24-5)20(21-4)26(22,23)15-9-7-14(3)8-10-15/h7-13,20H,1-3,5-6H3
InChIKeyYMWNTYRZPGVQOX-UHFFFAOYSA-N
XLogP4.53
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene
CID 97291162
1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 97291138
1,2,3-trimethoxy-5-[(4-methylphenyl)sulfonyl-(2,4,5-trimethoxyphenyl)methyl]benzene
CID 102162709
1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 98043289
1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 46738240
1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 131742786
4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene
CID 71773573
2-methoxy-4-[(1S)-1-(4-methylphenyl)sulfonylethyl]phenol
CID 92524489
2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 23076687
1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 99643688
(2R)-2-(2,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylethanamine
CID 9167931
1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 87616158

Frequently Asked Questions

What is the IUPAC name of 1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene?
The IUPAC name of 1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene (CID 87616052) is 1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene.
What is the SMILES notation for 1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene?
The canonical SMILES for 1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene is [C-]#[N+]C(c1cc(C(C)C)c(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene?
The InChIKey is YMWNTYRZPGVQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-13(2)16-11-17(19(25-6)12-18(16)24-5)20(21-4)26(22,23)15-9-7-14(3)8-10-15/h7-13,20H,1-3,5-6H3.
What are the key properties of 1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene?
1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene has a molecular weight of 373.47 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene is sourced from PubChem (CID 87616052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).