N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide

C14H17N5O4S — CID 122354206

IUPACN-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc(N(C)C)n1
InChIInChI=1S/C14H17N5O4S/c1-10-7-11(17-14(16-10)18(2)3)9-15-24(22,23)13-6-4-5-12(8-13)19(20)21/h4-8,15H,9H2,1-3H3
InChIKeyDLQKLPMRYCACHR-UHFFFAOYSA-N
MW351.39 g/mol
LogP1.24
Rot. Bonds6

About N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide

N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide (PubChem CID 122354206) has the molecular formula C14H17N5O4S and a molecular weight of 351.39 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide
PubChem CID122354206
Molecular FormulaC14H17N5O4S
Molecular Weight351.39 g/mol
Exact Mass351.10
IUPAC NameN-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc(N(C)C)n1
InChIInChI=1S/C14H17N5O4S/c1-10-7-11(17-14(16-10)18(2)3)9-15-24(22,23)13-6-4-5-12(8-13)19(20)21/h4-8,15H,9H2,1-3H3
InChIKeyDLQKLPMRYCACHR-UHFFFAOYSA-N
XLogP1.24
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
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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Related Compounds

N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 110738037
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 110717463
N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 91967663
2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide
CID 122354177
2-chloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide
CID 72718438
N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
CID 122354167
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-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
CID 43593516
N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 122319266
2,5-dichloro-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide
CID 91967648
N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779741

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide (CID 122354206) is N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide is Cc1cc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc(N(C)C)n1.
What is the InChIKey of N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide?
The InChIKey is DLQKLPMRYCACHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S/c1-10-7-11(17-14(16-10)18(2)3)9-15-24(22,23)13-6-4-5-12(8-13)19(20)21/h4-8,15H,9H2,1-3H3.
What are the key properties of N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide?
N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide has a molecular weight of 351.39 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 122354206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).