N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide

C19H25N3O3S — CID 9073392

IUPACN-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2cc(C)n(C[C@@H]3CCCO3)c2C)cc1
InChIInChI=1S/C19H25N3O3S/c1-14-6-8-19(9-7-14)26(23,24)21-20-12-17-11-15(2)22(16(17)3)13-18-5-4-10-25-18/h6-9,11-12,18,21H,4-5,10,13H2,1-3H3/b20-12-/t18-/m0/s1
InChIKeyFNYYJDJBUWUAKV-HRVJUDJTSA-N
MW375.49 g/mol
LogP2.90
Rot. Bonds6

About N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide

N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 9073392) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID9073392
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC NameN-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2cc(C)n(C[C@@H]3CCCO3)c2C)cc1
InChIInChI=1S/C19H25N3O3S/c1-14-6-8-19(9-7-14)26(23,24)21-20-12-17-11-15(2)22(16(17)3)13-18-5-4-10-25-18/h6-9,11-12,18,21H,4-5,10,13H2,1-3H3/b20-12-/t18-/m0/s1
InChIKeyFNYYJDJBUWUAKV-HRVJUDJTSA-N
XLogP2.90
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.90
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'}

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Related Compounds

N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 9073398
N'-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179995
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]cyclopropanecarboxamide
CID 9234360
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013563
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine
CID 9121737
2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide
CID 9016474
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 9077032
(Z)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 9014422
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 9217087
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 9464403
2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide
CID 9317188
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121322

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide (CID 9073392) is N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C\c2cc(C)n(C[C@@H]3CCCO3)c2C)cc1.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is FNYYJDJBUWUAKV-HRVJUDJTSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-14-6-8-19(9-7-14)26(23,24)21-20-12-17-11-15(2)22(16(17)3)13-18-5-4-10-25-18/h6-9,11-12,18,21H,4-5,10,13H2,1-3H3/b20-12-/t18-/m0/s1.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide?
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 375.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 9073392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).