4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-λ6-sulfanylidene]benzenesulfonamide

C18H21NO4S2 — CID 10317590

IUPAC4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-λ6-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(c2ccccc2)[C@@H]2O[C@@H]2C(C)C)cc1
InChIInChI=1S/C18H21NO4S2/c1-13(2)17-18(23-17)24(20,15-7-5-4-6-8-15)19-25(21,22)16-11-9-14(3)10-12-16/h4-13,17-18H,1-3H3/t17-,18+,24?/m1/s1
InChIKeyWWWHSYMSJBFWEC-IHHKOXMGSA-N
MW379.50 g/mol
LogP3.59
Rot. Bonds5

About 4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-λ6-sulfanylidene]benzenesulfonamide

4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-λ6-sulfanylidene]benzenesulfonamide (PubChem CID 10317590) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-λ6-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-λ6-sulfanylidene]benzenesulfonamide
PubChem CID10317590
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Name4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-λ6-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(c2ccccc2)[C@@H]2O[C@@H]2C(C)C)cc1
InChIInChI=1S/C18H21NO4S2/c1-13(2)17-18(23-17)24(20,15-7-5-4-6-8-15)19-25(21,22)16-11-9-14(3)10-12-16/h4-13,17-18H,1-3H3/t17-,18+,24?/m1/s1
InChIKeyWWWHSYMSJBFWEC-IHHKOXMGSA-N
XLogP3.59
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4-Methylphenyl){3-[(4-methylphenyl)sulfonyl]propyl}dioxo-lambda~6~-sulfane
CID 1483198
1-Methyl-4-({3-[(4-methylphenyl)sulfonyl]-1-propenyl}sulfonyl)benzene
CID 997348
O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate
CID 25215941
2-Methyl-1,3-di[(4-methylphenyl)sulfonyl]propan-2-ol
CID 2740216
1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene
CID 46887408
N-[ethyl(phenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
CID 290020
N-[ethyl(phenyl)-lambda~4~-sulfanylidene]-4-methylbenzenesulfonamide
CID 9583263
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
1,3-Bis-(toluene-4-sulfonyl)-propan-2-one
CID 4098479
N-[isopropyl(phenyl)-lambda~4~-sulfanylidene]-4-methylbenzenesulfonamide
CID 5928293
Benzene, 1,1'-[1,4-butanediylbis(sulfonyl)]bis[4-methyl-
CID 356949
1,1'-[(2E)-but-2-ene-1,4-diyldisulfonyl]bis(4-methylbenzene)
CID 16079459

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-λ6-sulfanylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-λ6-sulfanylidene]benzenesulfonamide (CID 10317590) is 4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-λ6-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-λ6-sulfanylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-λ6-sulfanylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(=O)(c2ccccc2)[C@@H]2O[C@@H]2C(C)C)cc1.
What is the InChIKey of 4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-λ6-sulfanylidene]benzenesulfonamide?
The InChIKey is WWWHSYMSJBFWEC-IHHKOXMGSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-13(2)17-18(23-17)24(20,15-7-5-4-6-8-15)19-25(21,22)16-11-9-14(3)10-12-16/h4-13,17-18H,1-3H3/t17-,18+,24?/m1/s1.
What are the key properties of 4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-λ6-sulfanylidene]benzenesulfonamide?
4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-λ6-sulfanylidene]benzenesulfonamide has a molecular weight of 379.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[oxo-phenyl-[(2S,3R)-3-propan-2-yloxiran-2-yl]-λ6-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 10317590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).