N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine

C16H16ClN7O4S2 — CID 108777327

IUPACN-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
SMILESCN1CCN(S(=O)(=O)c2ccc3nc(Nc4ncnc(Cl)c4[N+](=O)[O-])sc3c2)CC1
InChIInChI=1S/C16H16ClN7O4S2/c1-22-4-6-23(7-5-22)30(27,28)10-2-3-11-12(8-10)29-16(20-11)21-15-13(24(25)26)14(17)18-9-19-15/h2-3,8-9H,4-7H2,1H3,(H,18,19,20,21)
InChIKeyOJUKRMNKALMIBS-UHFFFAOYSA-N
MW469.94 g/mol
LogP2.33
Rot. Bonds5

About N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine

N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine (PubChem CID 108777327) has the molecular formula C16H16ClN7O4S2 and a molecular weight of 469.94 g/mol. Its IUPAC name is N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
PubChem CID108777327
Molecular FormulaC16H16ClN7O4S2
Molecular Weight469.94 g/mol
Exact Mass469.04
IUPAC NameN-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
SMILESCN1CCN(S(=O)(=O)c2ccc3nc(Nc4ncnc(Cl)c4[N+](=O)[O-])sc3c2)CC1
InChIInChI=1S/C16H16ClN7O4S2/c1-22-4-6-23(7-5-22)30(27,28)10-2-3-11-12(8-10)29-16(20-11)21-15-13(24(25)26)14(17)18-9-19-15/h2-3,8-9H,4-7H2,1H3,(H,18,19,20,21)
InChIKeyOJUKRMNKALMIBS-UHFFFAOYSA-N
XLogP2.33
TPSA134.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.94
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
CID 108777328
N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine
CID 108776007
N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 23477358
N-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
CID 108777308
4-N-methyl-6-N-(6-methyl-1,3-benzothiazol-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 22534484
4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526070
2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
CID 108765199
6-N-(3,5-dimethylphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23479475
6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22532048
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526078
4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22525762
N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108742709

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine (CID 108777327) is N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine is CN1CCN(S(=O)(=O)c2ccc3nc(Nc4ncnc(Cl)c4[N+](=O)[O-])sc3c2)CC1.
What is the InChIKey of N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine?
The InChIKey is OJUKRMNKALMIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN7O4S2/c1-22-4-6-23(7-5-22)30(27,28)10-2-3-11-12(8-10)29-16(20-11)21-15-13(24(25)26)14(17)18-9-19-15/h2-3,8-9H,4-7H2,1H3,(H,18,19,20,21).
What are the key properties of N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine?
N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine has a molecular weight of 469.94 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108777327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).