1-N-(3,5-dimethylphenyl)-3-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-nitrobenzene-1,3-diamine

C20H26N4O4S — CID 110194470

IUPAC1-N-(3,5-dimethylphenyl)-3-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-nitrobenzene-1,3-diamine
SMILESCc1cc(C)cc(Nc2ccc([N+](=O)[O-])c(NCCN3CCS(=O)(=O)CC3)c2)c1
InChIInChI=1S/C20H26N4O4S/c1-15-11-16(2)13-18(12-15)22-17-3-4-20(24(25)26)19(14-17)21-5-6-23-7-9-29(27,28)10-8-23/h3-4,11-14,21-22H,5-10H2,1-2H3
InChIKeyXAWKZIUVVISABK-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.10
Rot. Bonds7

About 1-N-(3,5-dimethylphenyl)-3-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-nitrobenzene-1,3-diamine

1-N-(3,5-dimethylphenyl)-3-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-nitrobenzene-1,3-diamine (PubChem CID 110194470) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-N-(3,5-dimethylphenyl)-3-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(3,5-dimethylphenyl)-3-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-nitrobenzene-1,3-diamine
PubChem CID110194470
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name1-N-(3,5-dimethylphenyl)-3-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-nitrobenzene-1,3-diamine
SMILESCc1cc(C)cc(Nc2ccc([N+](=O)[O-])c(NCCN3CCS(=O)(=O)CC3)c2)c1
InChIInChI=1S/C20H26N4O4S/c1-15-11-16(2)13-18(12-15)22-17-3-4-20(24(25)26)19(14-17)21-5-6-23-7-9-29(27,28)10-8-23/h3-4,11-14,21-22H,5-10H2,1-2H3
InChIKeyXAWKZIUVVISABK-UHFFFAOYSA-N
XLogP3.10
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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CID 62376423
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CID 133434046
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-methyl-2-nitroaniline
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N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
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4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde
CID 115279399
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
CID 106326087
5-bromo-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
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N-(2-morpholin-4-ylethyl)-2-nitro-5-pyrrolidin-1-ylaniline
CID 2915968
5-(4-aminophenoxy)-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 58905635

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,5-dimethylphenyl)-3-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-(3,5-dimethylphenyl)-3-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-nitrobenzene-1,3-diamine (CID 110194470) is 1-N-(3,5-dimethylphenyl)-3-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-(3,5-dimethylphenyl)-3-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-(3,5-dimethylphenyl)-3-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-nitrobenzene-1,3-diamine is Cc1cc(C)cc(Nc2ccc([N+](=O)[O-])c(NCCN3CCS(=O)(=O)CC3)c2)c1.
What is the InChIKey of 1-N-(3,5-dimethylphenyl)-3-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is XAWKZIUVVISABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-15-11-16(2)13-18(12-15)22-17-3-4-20(24(25)26)19(14-17)21-5-6-23-7-9-29(27,28)10-8-23/h3-4,11-14,21-22H,5-10H2,1-2H3.
What are the key properties of 1-N-(3,5-dimethylphenyl)-3-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-nitrobenzene-1,3-diamine?
1-N-(3,5-dimethylphenyl)-3-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 418.52 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,5-dimethylphenyl)-3-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 110194470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).