N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide

C17H21N5O4S — CID 122318438

IUPACN-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1cc(N2CCCCC2)nc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H21N5O4S/c1-13-10-17(21-8-3-2-4-9-21)20-16(19-13)12-18-27(25,26)15-7-5-6-14(11-15)22(23)24/h5-7,10-11,18H,2-4,8-9,12H2,1H3
InChIKeyNJJUVQYLWAQJAU-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.16
Rot. Bonds6

About N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide

N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 122318438) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
PubChem CID122318438
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC NameN-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1cc(N2CCCCC2)nc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H21N5O4S/c1-13-10-17(21-8-3-2-4-9-21)20-16(19-13)12-18-27(25,26)15-7-5-6-14(11-15)22(23)24/h5-7,10-11,18H,2-4,8-9,12H2,1H3
InChIKeyNJJUVQYLWAQJAU-UHFFFAOYSA-N
XLogP2.16
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.16
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-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 122318036
N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 122319266
3-chloro-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318154
3-chloro-4-methyl-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318010
4-methoxy-3-methyl-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318146
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 122317958
4-ethoxy-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 71807436
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 122317983
2-chloro-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318153
2-cyano-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318009
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-sulfonamide
CID 71807412
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122317979

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide (CID 122318438) is N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide is Cc1cc(N2CCCCC2)nc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is NJJUVQYLWAQJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-13-10-17(21-8-3-2-4-9-21)20-16(19-13)12-18-27(25,26)15-7-5-6-14(11-15)22(23)24/h5-7,10-11,18H,2-4,8-9,12H2,1H3.
What are the key properties of N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide?
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 391.45 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 122318438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).