2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide;methane;3-nitroaniline

C35H35Cl3N12O8S2 — CID 159773499

IUPAC2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide;methane;3-nitroaniline
SMILESC.CNS(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl.Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN6O4S.C11H10Cl2N4O2S.C6H6N2O2.CH4/c1-19-29(27,28)15-8-3-2-7-14(15)22-16-13(18)10-20-17(23-16)21-11-5-4-6-12(9-11)24(25)26;1-14-20(18,19)9-5-3-2-4-8(9)16-10-7(12)6-15-11(13)17-10;7-5-2-1-3-6(4-5)8(9)10;/h2-10,19H,1H3,(H2,20,21,22,23);2-6,14H,1H3,(H,15,16,17);1-4H,7H2;1H4
InChIKeyNGKSGOFYTZIWHG-UHFFFAOYSA-N
MW922.23 g/mol
LogP7.68
Rot. Bonds12

About 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide;methane;3-nitroaniline

2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide;methane;3-nitroaniline (PubChem CID 159773499) has the molecular formula C35H35Cl3N12O8S2 and a molecular weight of 922.23 g/mol. Its IUPAC name is 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide;methane;3-nitroaniline.

Molecular Properties

Compound Name2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide;methane;3-nitroaniline
PubChem CID159773499
Molecular FormulaC35H35Cl3N12O8S2
Molecular Weight922.23 g/mol
Exact Mass920.12
IUPAC Name2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide;methane;3-nitroaniline
SMILESC.CNS(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl.Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN6O4S.C11H10Cl2N4O2S.C6H6N2O2.CH4/c1-19-29(27,28)15-8-3-2-7-14(15)22-16-13(18)10-20-17(23-16)21-11-5-4-6-12(9-11)24(25)26;1-14-20(18,19)9-5-3-2-4-8(9)16-10-7(12)6-15-11(13)17-10;7-5-2-1-3-6(4-5)8(9)10;/h2-10,19H,1H3,(H2,20,21,22,23);2-6,14H,1H3,(H,15,16,17);1-4H,7H2;1H4
InChIKeyNGKSGOFYTZIWHG-UHFFFAOYSA-N
XLogP7.68
TPSA292.29 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500922.23
LogP ≤ 57.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide;methane;3-nitroaniline?
The IUPAC name of 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide;methane;3-nitroaniline (CID 159773499) is 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide;methane;3-nitroaniline.
What is the SMILES notation for 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide;methane;3-nitroaniline?
The canonical SMILES for 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide;methane;3-nitroaniline is C.CNS(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl.Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide;methane;3-nitroaniline?
The InChIKey is NGKSGOFYTZIWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O4S.C11H10Cl2N4O2S.C6H6N2O2.CH4/c1-19-29(27,28)15-8-3-2-7-14(15)22-16-13(18)10-20-17(23-16)21-11-5-4-6-12(9-11)24(25)26;1-14-20(18,19)9-5-3-2-4-8(9)16-10-7(12)6-15-11(13)17-10;7-5-2-1-3-6(4-5)8(9)10;/h2-10,19H,1H3,(H2,20,21,22,23);2-6,14H,1H3,(H,15,16,17);1-4H,7H2;1H4.
What are the key properties of 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide;methane;3-nitroaniline?
2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide;methane;3-nitroaniline has a molecular weight of 922.23 g/mol, XLogP of 7.68, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide;methane;3-nitroaniline is sourced from PubChem (CID 159773499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).