(NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide

C22H27N3O2S — CID 177384999

IUPAC(NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2/C(c3ccccc3)/C(=N/C(C)C)N2C(C)C)cc1
InChIInChI=1S/C22H27N3O2S/c1-15(2)23-21-20(18-9-7-6-8-10-18)22(25(21)16(3)4)24-28(26,27)19-13-11-17(5)12-14-19/h6-16,20H,1-5H3/b23-21-,24-22-
InChIKeyWKDSSXXWUFCDLD-SXAUZNKPSA-N
MW397.54 g/mol
LogP4.40
Rot. Bonds5

About (NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide

(NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide (PubChem CID 177384999) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is (NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide
PubChem CID177384999
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name(NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2/C(c3ccccc3)/C(=N/C(C)C)N2C(C)C)cc1
InChIInChI=1S/C22H27N3O2S/c1-15(2)23-21-20(18-9-7-6-8-10-18)22(25(21)16(3)4)24-28(26,27)19-13-11-17(5)12-14-19/h6-16,20H,1-5H3/b23-21-,24-22-
InChIKeyWKDSSXXWUFCDLD-SXAUZNKPSA-N
XLogP4.40
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide
CID 10505796
(NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide
CID 11663736
4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid
CID 57338971
(NZ)-N-(1,3-dimethyl-3H-indol-2-ylidene)-4-methylbenzenesulfonamide
CID 134907065
4-methyl-N-(5-methyl-4-oxo-2-phenylpyrazol-3-ylidene)benzenesulfonamide
CID 70423870
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 3400464
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide
CID 5257741
(NZ)-N-[(4R,5R)-3,3-dichloro-5-(4-chlorophenyl)sulfanyl-4-phenyloxolan-2-ylidene]-4-methylbenzenesulfonamide
CID 134919732
3-methyl-4-(4-methylphenyl)sulfonyl-N-propan-2-yl-3H-1,4-benzothiazin-2-imine
CID 146162114
N'-(4-methylphenyl)sulfonyl-2-phenyl-N,N-di(propan-2-yl)ethanimidamide
CID 46225391

Frequently Asked Questions

What is the IUPAC name of (NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide?
The IUPAC name of (NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide (CID 177384999) is (NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide.
What is the SMILES notation for (NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide?
The canonical SMILES for (NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C2/C(c3ccccc3)/C(=N/C(C)C)N2C(C)C)cc1.
What is the InChIKey of (NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide?
The InChIKey is WKDSSXXWUFCDLD-SXAUZNKPSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15(2)23-21-20(18-9-7-6-8-10-18)22(25(21)16(3)4)24-28(26,27)19-13-11-17(5)12-14-19/h6-16,20H,1-5H3/b23-21-,24-22-.
What are the key properties of (NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide?
(NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide has a molecular weight of 397.54 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 177384999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).