(NZ)-N-[3-(4-methylphenyl)sulfonyl-1H-3-benzazepin-2-ylidene]methanesulfonamide

C18H18N2O4S2 — CID 139255942

IUPAC(NZ)-N-[3-(4-methylphenyl)sulfonyl-1H-3-benzazepin-2-ylidene]methanesulfonamide
SMILESCc1ccc(S(=O)(=O)N2C=Cc3ccccc3C/C2=N/S(C)(=O)=O)cc1
InChIInChI=1S/C18H18N2O4S2/c1-14-7-9-17(10-8-14)26(23,24)20-12-11-15-5-3-4-6-16(15)13-18(20)19-25(2,21)22/h3-12H,13H2,1-2H3/b19-18-
InChIKeyPDHHEUYRVBUDKR-HNENSFHCSA-N
MW390.49 g/mol
LogP2.57
Rot. Bonds3

About (NZ)-N-[3-(4-methylphenyl)sulfonyl-1H-3-benzazepin-2-ylidene]methanesulfonamide

(NZ)-N-[3-(4-methylphenyl)sulfonyl-1H-3-benzazepin-2-ylidene]methanesulfonamide (PubChem CID 139255942) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (NZ)-N-[3-(4-methylphenyl)sulfonyl-1H-3-benzazepin-2-ylidene]methanesulfonamide.

Molecular Properties

Compound Name(NZ)-N-[3-(4-methylphenyl)sulfonyl-1H-3-benzazepin-2-ylidene]methanesulfonamide
PubChem CID139255942
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Name(NZ)-N-[3-(4-methylphenyl)sulfonyl-1H-3-benzazepin-2-ylidene]methanesulfonamide
SMILESCc1ccc(S(=O)(=O)N2C=Cc3ccccc3C/C2=N/S(C)(=O)=O)cc1
InChIInChI=1S/C18H18N2O4S2/c1-14-7-9-17(10-8-14)26(23,24)20-12-11-15-5-3-4-6-16(15)13-18(20)19-25(2,21)22/h3-12H,13H2,1-2H3/b19-18-
InChIKeyPDHHEUYRVBUDKR-HNENSFHCSA-N
XLogP2.57
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine
CID 102483043
1-(4-methylphenyl)sulfonylazetidine-2,4-dione
CID 82664020
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
4-(4-methylphenyl)sulfonyl-1,4-benzoxazine
CID 71420158
3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine
CID 144646817
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
N-(1,3-dihydroindol-2-ylidene)-4-methylbenzenesulfonamide
CID 169450837
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[3-(4-methylphenyl)sulfonyl-1H-3-benzazepin-2-ylidene]methanesulfonamide?
The IUPAC name of (NZ)-N-[3-(4-methylphenyl)sulfonyl-1H-3-benzazepin-2-ylidene]methanesulfonamide (CID 139255942) is (NZ)-N-[3-(4-methylphenyl)sulfonyl-1H-3-benzazepin-2-ylidene]methanesulfonamide.
What is the SMILES notation for (NZ)-N-[3-(4-methylphenyl)sulfonyl-1H-3-benzazepin-2-ylidene]methanesulfonamide?
The canonical SMILES for (NZ)-N-[3-(4-methylphenyl)sulfonyl-1H-3-benzazepin-2-ylidene]methanesulfonamide is Cc1ccc(S(=O)(=O)N2C=Cc3ccccc3C/C2=N/S(C)(=O)=O)cc1.
What is the InChIKey of (NZ)-N-[3-(4-methylphenyl)sulfonyl-1H-3-benzazepin-2-ylidene]methanesulfonamide?
The InChIKey is PDHHEUYRVBUDKR-HNENSFHCSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-14-7-9-17(10-8-14)26(23,24)20-12-11-15-5-3-4-6-16(15)13-18(20)19-25(2,21)22/h3-12H,13H2,1-2H3/b19-18-.
What are the key properties of (NZ)-N-[3-(4-methylphenyl)sulfonyl-1H-3-benzazepin-2-ylidene]methanesulfonamide?
(NZ)-N-[3-(4-methylphenyl)sulfonyl-1H-3-benzazepin-2-ylidene]methanesulfonamide has a molecular weight of 390.49 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[3-(4-methylphenyl)sulfonyl-1H-3-benzazepin-2-ylidene]methanesulfonamide is sourced from PubChem (CID 139255942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).