2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide

C19H20N4O7S — CID 108736202

IUPAC2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
SMILESCc1c(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O7S/c1-13-17(10-15(22(25)26)11-18(13)23(27)28)19(24)20-12-14-4-6-16(7-5-14)31(29,30)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,20,24)
InChIKeyOGASHFGZVLAJGL-UHFFFAOYSA-N
MW448.46 g/mol
LogP2.53
Rot. Bonds7

About 2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide

2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide (PubChem CID 108736202) has the molecular formula C19H20N4O7S and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
PubChem CID108736202
Molecular FormulaC19H20N4O7S
Molecular Weight448.46 g/mol
Exact Mass448.11
IUPAC Name2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
SMILESCc1c(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O7S/c1-13-17(10-15(22(25)26)11-18(13)23(27)28)19(24)20-12-14-4-6-16(7-5-14)31(29,30)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,20,24)
InChIKeyOGASHFGZVLAJGL-UHFFFAOYSA-N
XLogP2.53
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.53
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

2-methoxy-5-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 25498860
2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide
CID 108736154
4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 25467394
N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide
CID 17256776
3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide
CID 108736073
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide
CID 108736594
2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 119944774
1-methyl-4-pyrrolidin-1-ylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrole-2-carboxamide
CID 55737275
2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide;hydrochloride
CID 119944773
3-fluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 17248733
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9304586

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide?
The IUPAC name of 2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide (CID 108736202) is 2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide.
What is the SMILES notation for 2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide?
The canonical SMILES for 2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide is Cc1c(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide?
The InChIKey is OGASHFGZVLAJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7S/c1-13-17(10-15(22(25)26)11-18(13)23(27)28)19(24)20-12-14-4-6-16(7-5-14)31(29,30)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,20,24).
What are the key properties of 2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide?
2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide has a molecular weight of 448.46 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 108736202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).