4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide

C18H20N2O2S3 — CID 91005106

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide
SMILESCc1ccc(C(CCCSc2nc3ccccc3s2)S(N)(=O)=O)cc1
InChIInChI=1S/C18H20N2O2S3/c1-13-8-10-14(11-9-13)17(25(19,21)22)7-4-12-23-18-20-15-5-2-3-6-16(15)24-18/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H2,19,21,22)
InChIKeyDMOACJLVQHPGHD-UHFFFAOYSA-N
MW392.57 g/mol
LogP4.51
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide

4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide (PubChem CID 91005106) has the molecular formula C18H20N2O2S3 and a molecular weight of 392.57 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide
PubChem CID91005106
Molecular FormulaC18H20N2O2S3
Molecular Weight392.57 g/mol
Exact Mass392.07
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide
SMILESCc1ccc(C(CCCSc2nc3ccccc3s2)S(N)(=O)=O)cc1
InChIInChI=1S/C18H20N2O2S3/c1-13-8-10-14(11-9-13)17(25(19,21)22)7-4-12-23-18-20-15-5-2-3-6-16(15)24-18/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H2,19,21,22)
InChIKeyDMOACJLVQHPGHD-UHFFFAOYSA-N
XLogP4.51
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)butane-1-sulfonamide
CID 91017725
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide
CID 91142408
2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide
CID 91560755
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 16550647
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide
CID 3444074
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 4790820
2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
CID 101004249
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide (CID 91005106) is 4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide is Cc1ccc(C(CCCSc2nc3ccccc3s2)S(N)(=O)=O)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide?
The InChIKey is DMOACJLVQHPGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S3/c1-13-8-10-14(11-9-13)17(25(19,21)22)7-4-12-23-18-20-15-5-2-3-6-16(15)24-18/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H2,19,21,22).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide has a molecular weight of 392.57 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide is sourced from PubChem (CID 91005106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).