N-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide

C18H26N2O6S — CID 11153748

IUPACN-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C18H26N2O6S/c1-12-6-8-13(9-7-12)27(21,22)20-19-10-14-16(26-18(4,5)24-14)15-11-23-17(2,3)25-15/h6-10,14-16,20H,11H2,1-5H3/b19-10+/t14-,15-,16+/m1/s1
InChIKeyXSYPMPGPERYIKJ-WLBWQDNHSA-N
MW398.48 g/mol
LogP1.93
Rot. Bonds5

About N-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 11153748) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID11153748
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC NameN-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C18H26N2O6S/c1-12-6-8-13(9-7-12)27(21,22)20-19-10-14-16(26-18(4,5)24-14)15-11-23-17(2,3)25-15/h6-10,14-16,20H,11H2,1-5H3/b19-10+/t14-,15-,16+/m1/s1
InChIKeyXSYPMPGPERYIKJ-WLBWQDNHSA-N
XLogP1.93
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(E)-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]benzenesulfonamide
CID 10906038
1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-methylphenyl)sulfonylurea
CID 68940288
N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 45378579
[(3aR,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 88559759
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
4-methyl-N-[(E)-oxolan-3-ylmethylideneamino]benzenesulfonamide
CID 170633196
(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 12651668
(4R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 122385251
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(Z)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxolane
CID 101004851
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate
CID 139080198
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane
CID 11020641
[(3aR,6S,7S,7aR)-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate
CID 54316744

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide (CID 11153748) is N-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of N-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is XSYPMPGPERYIKJ-WLBWQDNHSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-12-6-8-13(9-7-12)27(21,22)20-19-10-14-16(26-18(4,5)24-14)15-11-23-17(2,3)25-15/h6-10,14-16,20H,11H2,1-5H3/b19-10+/t14-,15-,16+/m1/s1.
What are the key properties of N-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 398.48 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11153748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).