N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide

C22H18N8O4S — CID 54209945

IUPACN-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide
SMILESN#Cc1ccc(-c2nc(NCCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ncc2-c2cnc[nH]2)cc1
InChIInChI=1S/C22H18N8O4S/c23-11-15-1-3-16(4-2-15)21-19(20-13-24-14-27-20)12-26-22(29-21)25-9-10-28-35(33,34)18-7-5-17(6-8-18)30(31)32/h1-8,12-14,28H,9-10H2,(H,24,27)(H,25,26,29)
InChIKeyPVGFFDMAYBQCCU-UHFFFAOYSA-N
MW490.51 g/mol
LogP2.70
Rot. Bonds9

About N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide

N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide (PubChem CID 54209945) has the molecular formula C22H18N8O4S and a molecular weight of 490.51 g/mol. Its IUPAC name is N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide
PubChem CID54209945
Molecular FormulaC22H18N8O4S
Molecular Weight490.51 g/mol
Exact Mass490.12
IUPAC NameN-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide
SMILESN#Cc1ccc(-c2nc(NCCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ncc2-c2cnc[nH]2)cc1
InChIInChI=1S/C22H18N8O4S/c23-11-15-1-3-16(4-2-15)21-19(20-13-24-14-27-20)12-26-22(29-21)25-9-10-28-35(33,34)18-7-5-17(6-8-18)30(31)32/h1-8,12-14,28H,9-10H2,(H,24,27)(H,25,26,29)
InChIKeyPVGFFDMAYBQCCU-UHFFFAOYSA-N
XLogP2.70
TPSA179.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(2-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide
CID 90962093
4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
CID 22142480
4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile
CID 22142929
6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 54512552
N-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173279180
N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 22142747
N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide
CID 133269912
3-[[4-(4-cyanophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]propanamide
CID 141018185
3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 27665722
4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 172789996
4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide
CID 70020885
N-[2-[4-(2-chlorophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173234269

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide (CID 54209945) is N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide is N#Cc1ccc(-c2nc(NCCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ncc2-c2cnc[nH]2)cc1.
What is the InChIKey of N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is PVGFFDMAYBQCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O4S/c23-11-15-1-3-16(4-2-15)21-19(20-13-24-14-27-20)12-26-22(29-21)25-9-10-28-35(33,34)18-7-5-17(6-8-18)30(31)32/h1-8,12-14,28H,9-10H2,(H,24,27)(H,25,26,29).
What are the key properties of N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide?
N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 490.51 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 54209945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).