2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide

C16H19N3O6S — CID 70514154

IUPAC2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide
SMILESCNC(=O)C1=C(CO)NC(C)=C(S(C)(=O)=O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O6S/c1-9-15(26(3,24)25)13(10-6-4-5-7-12(10)19(22)23)14(16(21)17-2)11(8-20)18-9/h4-7,13,18,20H,8H2,1-3H3,(H,17,21)
InChIKeyCGBIVOIOWQYLLL-UHFFFAOYSA-N
MW381.41 g/mol
LogP0.55
Rot. Bonds5

About 2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide

2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 70514154) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide
PubChem CID70514154
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide
SMILESCNC(=O)C1=C(CO)NC(C)=C(S(C)(=O)=O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O6S/c1-9-15(26(3,24)25)13(10-6-4-5-7-12(10)19(22)23)14(16(21)17-2)11(8-20)18-9/h4-7,13,18,20H,8H2,1-3H3,(H,17,21)
InChIKeyCGBIVOIOWQYLLL-UHFFFAOYSA-N
XLogP0.55
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.55
H-Bond Donors ≤ 53
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

methyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70610503
methyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate
CID 21442893
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
[5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70530262
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
diethyl 2-(carbamoyloxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13131588
3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 72698148
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 5-ethylsulfonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70602478
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
3-O-methyl 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70427595
[5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70517266
dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139939547

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide (CID 70514154) is 2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide is CNC(=O)C1=C(CO)NC(C)=C(S(C)(=O)=O)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide?
The InChIKey is CGBIVOIOWQYLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-9-15(26(3,24)25)13(10-6-4-5-7-12(10)19(22)23)14(16(21)17-2)11(8-20)18-9/h4-7,13,18,20H,8H2,1-3H3,(H,17,21).
What are the key properties of 2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide?
2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 70514154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).