N-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide

C24H24N6O4S — CID 175567101

IUPACN-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
SMILESCC(Nc1nccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1)C1(N)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C24H24N6O4S/c1-17(24(25)14-11-19(12-15-24)18-5-3-2-4-6-18)27-23-26-16-13-22(28-23)29-35(33,34)21-9-7-20(8-10-21)30(31)32/h2-14,16-17H,15,25H2,1H3,(H2,26,27,28,29)
InChIKeyFOBURNWXVCQURM-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.73
Rot. Bonds8

About N-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide

N-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide (PubChem CID 175567101) has the molecular formula C24H24N6O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
PubChem CID175567101
Molecular FormulaC24H24N6O4S
Molecular Weight492.56 g/mol
Exact Mass492.16
IUPAC NameN-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
SMILESCC(Nc1nccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1)C1(N)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C24H24N6O4S/c1-17(24(25)14-11-19(12-15-24)18-5-3-2-4-6-18)27-23-26-16-13-22(28-23)29-35(33,34)21-9-7-20(8-10-21)30(31)32/h2-14,16-17H,15,25H2,1H3,(H2,26,27,28,29)
InChIKeyFOBURNWXVCQURM-UHFFFAOYSA-N
XLogP3.73
TPSA153.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
CID 175567096
N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide
CID 91542721
methyl 2-hydroxy-4-[4-[(1S)-1-[[4-[(4-nitrophenyl)sulfonylamino]pyrimidin-2-yl]amino]ethyl]phenyl]benzoate
CID 171778695
N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
CID 171778701
N-(6-bromo-2-pyridinyl)-4-nitrobenzenesulfonamide
CID 43520632
4-(4-nitrophenoxy)-N-pyridin-2-ylbenzenesulfonamide
CID 1378990
4-nitro-N-pyridazin-3-ylbenzenesulfonamide
CID 127501672
N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide
CID 67305769
4-nitro-N-(2-phenoxypyrimidin-5-yl)benzenesulfonamide
CID 122302577
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
4-amino-N-(2-propan-2-ylpyrimidin-4-yl)benzenesulfonamide
CID 24846287
3-nitro-N-(5-phenyl-2-pyridinyl)benzenesulfonamide
CID 110634701

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide (CID 175567101) is N-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide is CC(Nc1nccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1)C1(N)C=CC(c2ccccc2)=CC1.
What is the InChIKey of N-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide?
The InChIKey is FOBURNWXVCQURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S/c1-17(24(25)14-11-19(12-15-24)18-5-3-2-4-6-18)27-23-26-16-13-22(28-23)29-35(33,34)21-9-7-20(8-10-21)30(31)32/h2-14,16-17H,15,25H2,1H3,(H2,26,27,28,29).
What are the key properties of N-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide?
N-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide has a molecular weight of 492.56 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 175567101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).