4-methyl-N-[(Z)-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methylideneamino]benzenesulfonamide

C18H20N2O4S — CID 134880370

IUPAC4-methyl-N-[(Z)-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\[C@H]2O[C@H]2COCc2ccccc2)cc1
InChIInChI=1S/C18H20N2O4S/c1-14-7-9-16(10-8-14)25(21,22)20-19-11-17-18(24-17)13-23-12-15-5-3-2-4-6-15/h2-11,17-18,20H,12-13H2,1H3/b19-11-/t17-,18+/m1/s1
InChIKeyKQIQBWZKQTXLBM-WHYPTJOYSA-N
MW360.44 g/mol
LogP2.24
Rot. Bonds8

About 4-methyl-N-[(Z)-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methylideneamino]benzenesulfonamide

4-methyl-N-[(Z)-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methylideneamino]benzenesulfonamide (PubChem CID 134880370) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methylideneamino]benzenesulfonamide
PubChem CID134880370
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name4-methyl-N-[(Z)-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\[C@H]2O[C@H]2COCc2ccccc2)cc1
InChIInChI=1S/C18H20N2O4S/c1-14-7-9-16(10-8-14)25(21,22)20-19-11-17-18(24-17)13-23-12-15-5-3-2-4-6-15/h2-11,17-18,20H,12-13H2,1H3/b19-11-/t17-,18+/m1/s1
InChIKeyKQIQBWZKQTXLBM-WHYPTJOYSA-N
XLogP2.24
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(Z)-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methylideneamino]benzenesulfonamide (CID 134880370) is 4-methyl-N-[(Z)-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(Z)-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(Z)-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C\[C@H]2O[C@H]2COCc2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[(Z)-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methylideneamino]benzenesulfonamide?
The InChIKey is KQIQBWZKQTXLBM-WHYPTJOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-14-7-9-16(10-8-14)25(21,22)20-19-11-17-18(24-17)13-23-12-15-5-3-2-4-6-15/h2-11,17-18,20H,12-13H2,1H3/b19-11-/t17-,18+/m1/s1.
What are the key properties of 4-methyl-N-[(Z)-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methylideneamino]benzenesulfonamide?
4-methyl-N-[(Z)-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methylideneamino]benzenesulfonamide has a molecular weight of 360.44 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 134880370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).