N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide

C18H26N6O5S — CID 23493125

IUPACN,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
SMILESCCN(CCO)c1ncnc(Nc2ccc(S(=O)(=O)N(CC)CC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H26N6O5S/c1-4-22(11-12-25)18-16(24(26)27)17(19-13-20-18)21-14-7-9-15(10-8-14)30(28,29)23(5-2)6-3/h7-10,13,25H,4-6,11-12H2,1-3H3,(H,19,20,21)
InChIKeyVFKSIPIFPCRDIL-UHFFFAOYSA-N
MW438.51 g/mol
LogP1.98
Rot. Bonds11

About N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide

N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 23493125) has the molecular formula C18H26N6O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID23493125
Molecular FormulaC18H26N6O5S
Molecular Weight438.51 g/mol
Exact Mass438.17
IUPAC NameN,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
SMILESCCN(CCO)c1ncnc(Nc2ccc(S(=O)(=O)N(CC)CC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H26N6O5S/c1-4-22(11-12-25)18-16(24(26)27)17(19-13-20-18)21-14-7-9-15(10-8-14)30(28,29)23(5-2)6-3/h7-10,13,25H,4-6,11-12H2,1-3H3,(H,19,20,21)
InChIKeyVFKSIPIFPCRDIL-UHFFFAOYSA-N
XLogP1.98
TPSA141.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493220
2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol
CID 23481948
4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 23477989
N,N-diethyl-4-[[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 23487521
N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 22527787
2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol
CID 23493223
4-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527926
2-[[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493137
N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527910
2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol
CID 23484167
4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527908
N,N-diethyl-4-[(6-imidazol-1-yl-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
CID 22527923

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide (CID 23493125) is N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide is CCN(CCO)c1ncnc(Nc2ccc(S(=O)(=O)N(CC)CC)cc2)c1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is VFKSIPIFPCRDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O5S/c1-4-22(11-12-25)18-16(24(26)27)17(19-13-20-18)21-14-7-9-15(10-8-14)30(28,29)23(5-2)6-3/h7-10,13,25H,4-6,11-12H2,1-3H3,(H,19,20,21).
What are the key properties of N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 438.51 g/mol, XLogP of 1.98, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 23493125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).