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

C16H19N5O4S — CID 122318036

IUPACN-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1cc(N2CCCC2)nc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H19N5O4S/c1-12-9-16(20-7-2-3-8-20)19-15(18-12)11-17-26(24,25)14-6-4-5-13(10-14)21(22)23/h4-6,9-10,17H,2-3,7-8,11H2,1H3
InChIKeyHMMCZRXRBCYLTD-UHFFFAOYSA-N
MW377.43 g/mol
LogP1.77
Rot. Bonds6

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

N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 122318036) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
PubChem CID122318036
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC NameN-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1cc(N2CCCC2)nc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H19N5O4S/c1-12-9-16(20-7-2-3-8-20)19-15(18-12)11-17-26(24,25)14-6-4-5-13(10-14)21(22)23/h4-6,9-10,17H,2-3,7-8,11H2,1H3
InChIKeyHMMCZRXRBCYLTD-UHFFFAOYSA-N
XLogP1.77
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 51.77
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'}

Analyze N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 122318438
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
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 122317958
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]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 122317983
4-ethoxy-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 71807436
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
2-chloro-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318153
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-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide (CID 122318036) is N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide is Cc1cc(N2CCCC2)nc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is HMMCZRXRBCYLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-12-9-16(20-7-2-3-8-20)19-15(18-12)11-17-26(24,25)14-6-4-5-13(10-14)21(22)23/h4-6,9-10,17H,2-3,7-8,11H2,1H3.
What are the key properties of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide?
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 377.43 g/mol, XLogP of 1.77, 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-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 122318036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).