3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide

C17H18N4O5S — CID 47883641

IUPAC3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCC3)nc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O5S/c1-27(25,26)15-9-12(8-14(10-15)21(23)24)17(22)19-13-4-5-16(18-11-13)20-6-2-3-7-20/h4-5,8-11H,2-3,6-7H2,1H3,(H,19,22)
InChIKeyVBQXLPLRSUXSCY-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.25
Rot. Bonds5

About 3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide

3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide (PubChem CID 47883641) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is 3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
PubChem CID47883641
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCC3)nc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O5S/c1-27(25,26)15-9-12(8-14(10-15)21(23)24)17(22)19-13-4-5-16(18-11-13)20-6-2-3-7-20/h4-5,8-11H,2-3,6-7H2,1H3,(H,19,22)
InChIKeyVBQXLPLRSUXSCY-UHFFFAOYSA-N
XLogP2.25
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.25
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

3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366
N-(6-piperidin-1-yl-3-pyridinyl)-4-sulfamoylbenzamide
CID 55502246
N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide
CID 56522052
2-chloro-4-nitro-N-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 51319265
N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47852112
3-(methanesulfonamido)-N-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 24612207
2-(4-nitrophenyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 34080362
3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 24592308
4-(benzenesulfonamido)-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 30217600
N-[6-(azepan-1-yl)-3-pyridinyl]-4-fluorobenzamide
CID 113015884
4-amino-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 43704451
N-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-benzotriazole-5-carboxamide
CID 30267342

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide?
The IUPAC name of 3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide (CID 47883641) is 3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide.
What is the SMILES notation for 3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide?
The canonical SMILES for 3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide is CS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCC3)nc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide?
The InChIKey is VBQXLPLRSUXSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-27(25,26)15-9-12(8-14(10-15)21(23)24)17(22)19-13-4-5-16(18-11-13)20-6-2-3-7-20/h4-5,8-11H,2-3,6-7H2,1H3,(H,19,22).
What are the key properties of 3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide?
3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide has a molecular weight of 390.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide is sourced from PubChem (CID 47883641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).