N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide

C21H21N3O5S3 — CID 55551482

IUPACN-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCc1csc(Sc2ccc(C(=O)N(C)C(C)c3ccc(S(C)(=O)=O)cc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C21H21N3O5S3/c1-13-12-30-21(22-13)31-19-10-7-16(11-18(19)24(26)27)20(25)23(3)14(2)15-5-8-17(9-6-15)32(4,28)29/h5-12,14H,1-4H3
InChIKeyBJVQFHNPSGLHHD-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.75
Rot. Bonds7

About N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide

N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 55551482) has the molecular formula C21H21N3O5S3 and a molecular weight of 491.62 g/mol. Its IUPAC name is N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
PubChem CID55551482
Molecular FormulaC21H21N3O5S3
Molecular Weight491.62 g/mol
Exact Mass491.06
IUPAC NameN-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCc1csc(Sc2ccc(C(=O)N(C)C(C)c3ccc(S(C)(=O)=O)cc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C21H21N3O5S3/c1-13-12-30-21(22-13)31-19-10-7-16(11-18(19)24(26)27)20(25)23(3)14(2)15-5-8-17(9-6-15)32(4,28)29/h5-12,14H,1-4H3
InChIKeyBJVQFHNPSGLHHD-UHFFFAOYSA-N
XLogP4.75
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid
CID 122111889
N-cyclohexyl-N-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27670596
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27538967
(1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 78952061
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971968
N-methyl-4-methylsulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 42945819
N-(2-amino-2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 119627793
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 46795552
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 112791136
N-(5-methyl-1H-pyrazol-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55866904
N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide
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CID 46564802

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide (CID 55551482) is N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide is Cc1csc(Sc2ccc(C(=O)N(C)C(C)c3ccc(S(C)(=O)=O)cc3)cc2[N+](=O)[O-])n1.
What is the InChIKey of N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is BJVQFHNPSGLHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S3/c1-13-12-30-21(22-13)31-19-10-7-16(11-18(19)24(26)27)20(25)23(3)14(2)15-5-8-17(9-6-15)32(4,28)29/h5-12,14H,1-4H3.
What are the key properties of N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 491.62 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 55551482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).