N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide

C16H19N5O5S — CID 122319266

IUPACN-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H19N5O5S/c1-12-9-16(20-5-7-26-8-6-20)19-15(18-12)11-17-27(24,25)14-4-2-3-13(10-14)21(22)23/h2-4,9-10,17H,5-8,11H2,1H3
InChIKeyDZRAISOLBDUAPT-UHFFFAOYSA-N
MW393.43 g/mol
LogP1.01
Rot. Bonds6

About N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide

N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 122319266) has the molecular formula C16H19N5O5S and a molecular weight of 393.43 g/mol. Its IUPAC name is N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
PubChem CID122319266
Molecular FormulaC16H19N5O5S
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC NameN-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H19N5O5S/c1-12-9-16(20-5-7-26-8-6-20)19-15(18-12)11-17-27(24,25)14-4-2-3-13(10-14)21(22)23/h2-4,9-10,17H,5-8,11H2,1H3
InChIKeyDZRAISOLBDUAPT-UHFFFAOYSA-N
XLogP1.01
TPSA127.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.01
H-Bond Donors ≤ 51
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-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 122318036
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 122318438
N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 122319188
4-acetyl-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122319182
N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]thiophene-2-sulfonamide
CID 91966940
3-chloro-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318154
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 122317983
3-chloro-4-methyl-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318010
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 121074909
2,4-dimethoxy-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122319263
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 122317958
3-methyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075503

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide (CID 122319266) is N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide is Cc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is DZRAISOLBDUAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5S/c1-12-9-16(20-5-7-26-8-6-20)19-15(18-12)11-17-27(24,25)14-4-2-3-13(10-14)21(22)23/h2-4,9-10,17H,5-8,11H2,1H3.
What are the key properties of N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide?
N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 393.43 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 122319266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).