N-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide

C18H14ClN5O3S — CID 52942051

IUPACN-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Sc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C18H14ClN5O3S/c1-11(25)21-13-5-7-14(8-6-13)22-18-20-10-16(24(26)27)17(23-18)28-15-4-2-3-12(19)9-15/h2-10H,1H3,(H,21,25)(H,20,22,23)
InChIKeyGLTWZIIVSQQKOZ-UHFFFAOYSA-N
MW415.86 g/mol
LogP4.89
Rot. Bonds6

About N-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide

N-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 52942051) has the molecular formula C18H14ClN5O3S and a molecular weight of 415.86 g/mol. Its IUPAC name is N-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID52942051
Molecular FormulaC18H14ClN5O3S
Molecular Weight415.86 g/mol
Exact Mass415.05
IUPAC NameN-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Sc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C18H14ClN5O3S/c1-11(25)21-13-5-7-14(8-6-13)22-18-20-10-16(24(26)27)17(23-18)28-15-4-2-3-12(19)9-15/h2-10H,1H3,(H,21,25)(H,20,22,23)
InChIKeyGLTWZIIVSQQKOZ-UHFFFAOYSA-N
XLogP4.89
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide (CID 52942051) is N-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Sc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of N-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is GLTWZIIVSQQKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O3S/c1-11(25)21-13-5-7-14(8-6-13)22-18-20-10-16(24(26)27)17(23-18)28-15-4-2-3-12(19)9-15/h2-10H,1H3,(H,21,25)(H,20,22,23).
What are the key properties of N-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
N-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 415.86 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3-chlorophenyl)sulfanyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 52942051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).