N-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C17H15ClN6O4S — CID 140608976

IUPACN-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(Nc2ncc(Cl)c(NCNS(=O)(=O)c3ccccc3)n2)c1
InChIInChI=1S/C17H15ClN6O4S/c18-15-10-19-17(22-12-5-4-6-13(9-12)24(25)26)23-16(15)20-11-21-29(27,28)14-7-2-1-3-8-14/h1-10,21H,11H2,(H2,19,20,22,23)
InChIKeyGUIHCAUMWBBROB-UHFFFAOYSA-N
MW434.87 g/mol
LogP3.13
Rot. Bonds8

About N-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide

N-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 140608976) has the molecular formula C17H15ClN6O4S and a molecular weight of 434.87 g/mol. Its IUPAC name is N-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
PubChem CID140608976
Molecular FormulaC17H15ClN6O4S
Molecular Weight434.87 g/mol
Exact Mass434.06
IUPAC NameN-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(Nc2ncc(Cl)c(NCNS(=O)(=O)c3ccccc3)n2)c1
InChIInChI=1S/C17H15ClN6O4S/c18-15-10-19-17(22-12-5-4-6-13(9-12)24(25)26)23-16(15)20-11-21-29(27,28)14-7-2-1-3-8-14/h1-10,21H,11H2,(H2,19,20,22,23)
InChIKeyGUIHCAUMWBBROB-UHFFFAOYSA-N
XLogP3.13
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 N-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of N-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 140608976) is N-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for N-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide is O=[N+]([O-])c1cccc(Nc2ncc(Cl)c(NCNS(=O)(=O)c3ccccc3)n2)c1.
What is the InChIKey of N-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The InChIKey is GUIHCAUMWBBROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O4S/c18-15-10-19-17(22-12-5-4-6-13(9-12)24(25)26)23-16(15)20-11-21-29(27,28)14-7-2-1-3-8-14/h1-10,21H,11H2,(H2,19,20,22,23).
What are the key properties of N-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
N-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 434.87 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 140608976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).