2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide

C17H19N3O6S2 — CID 46592392

IUPAC2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)s1
InChIInChI=1S/C17H19N3O6S2/c1-26-15-6-4-12(20(22)23)10-14(15)17(21)18-11-13-5-7-16(27-13)28(24,25)19-8-2-3-9-19/h4-7,10H,2-3,8-9,11H2,1H3,(H,18,21)
InChIKeyROEOJOOLKBXECH-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.38
Rot. Bonds7

About 2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide

2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide (PubChem CID 46592392) has the molecular formula C17H19N3O6S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
PubChem CID46592392
Molecular FormulaC17H19N3O6S2
Molecular Weight425.49 g/mol
Exact Mass425.07
IUPAC Name2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)s1
InChIInChI=1S/C17H19N3O6S2/c1-26-15-6-4-12(20(22)23)10-14(15)17(21)18-11-13-5-7-16(27-13)28(24,25)19-8-2-3-9-19/h4-7,10H,2-3,8-9,11H2,1H3,(H,18,21)
InChIKeyROEOJOOLKBXECH-UHFFFAOYSA-N
XLogP2.38
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.38
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
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide
CID 53112412
3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 41297055
3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 41311974
N-[[5-[4-(2-methoxyanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-nitrobenzamide;4-nitro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 158824492
2-methoxy-N-(4-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 19257937
N-[(2-chlorophenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 9209754
3-methoxy-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 57443884
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide
CID 53112446
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 39753370
2-methoxy-5-nitro-N-prop-2-ynylbenzamide
CID 18110111

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
The IUPAC name of 2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide (CID 46592392) is 2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide.
What is the SMILES notation for 2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
The canonical SMILES for 2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide is COc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)s1.
What is the InChIKey of 2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
The InChIKey is ROEOJOOLKBXECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S2/c1-26-15-6-4-12(20(22)23)10-14(15)17(21)18-11-13-5-7-16(27-13)28(24,25)19-8-2-3-9-19/h4-7,10H,2-3,8-9,11H2,1H3,(H,18,21).
What are the key properties of 2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide is sourced from PubChem (CID 46592392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).