N-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide

C14H20N2O2S3 — CID 6050336

IUPACN-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide
SMILESC/C(CC1SCCCS1)=N/NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20N2O2S3/c1-11-4-6-13(7-5-11)21(17,18)16-15-12(2)10-14-19-8-3-9-20-14/h4-7,14,16H,3,8-10H2,1-2H3/b15-12-
InChIKeySVDOALYJKJHUTJ-QINSGFPZSA-N
MW344.53 g/mol
LogP3.24
Rot. Bonds5

About N-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide

N-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide (PubChem CID 6050336) has the molecular formula C14H20N2O2S3 and a molecular weight of 344.53 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide
PubChem CID6050336
Molecular FormulaC14H20N2O2S3
Molecular Weight344.53 g/mol
Exact Mass344.07
IUPAC NameN-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide
SMILESC/C(CC1SCCCS1)=N/NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20N2O2S3/c1-11-4-6-13(7-5-11)21(17,18)16-15-12(2)10-14-19-8-3-9-20-14/h4-7,14,16H,3,8-10H2,1-2H3/b15-12-
InChIKeySVDOALYJKJHUTJ-QINSGFPZSA-N
XLogP3.24
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 53.24
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'}

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Related Compounds

N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 561246
N-[(E)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]propan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 90482773
N-[(Z)-1-cyclopropylethylideneamino]-4-methylbenzenesulfonamide
CID 6390629
N-[(E)-1-(benzenesulfonyl)propan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 137357878
N-[(2S)-1-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-4-methylbenzenesulfonamide
CID 10714413
4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide
CID 134897096
N-(4-methylphenyl)sulfonyl-2-oxoethanehydrazonoyl chloride
CID 57088982
N-[(Z)-[(4E)-3-hydroxyimino-4-[(4-methylphenyl)sulfonylhydrazinylidene]pentan-2-ylidene]amino]-4-methylbenzenesulfonamide
CID 136734384
4-methyl-N-[(Z)-1-phenylethylideneamino]benzenesulfonamide
CID 6287802
4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide
CID 177447392
N-(2,2-dimethylpentan-3-ylideneamino)-4-methylbenzenesulfonamide
CID 165343830
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 9073289

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide (CID 6050336) is N-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide is C/C(CC1SCCCS1)=N/NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is SVDOALYJKJHUTJ-QINSGFPZSA-N. The full InChI is InChI=1S/C14H20N2O2S3/c1-11-4-6-13(7-5-11)21(17,18)16-15-12(2)10-14-19-8-3-9-20-14/h4-7,14,16H,3,8-10H2,1-2H3/b15-12-.
What are the key properties of N-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide?
N-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 344.53 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1,3-dithian-2-yl)propan-2-ylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6050336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).