N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline

C23H26FN5O4S — CID 24541727

IUPACN-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
SMILESCC1CCCN(S(=O)(=O)c2ccc(NC(c3ccccc3F)c3nccn3C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C23H26FN5O4S/c1-16-6-5-12-28(15-16)34(32,33)17-9-10-20(21(14-17)29(30)31)26-22(23-25-11-13-27(23)2)18-7-3-4-8-19(18)24/h3-4,7-11,13-14,16,22,26H,5-6,12,15H2,1-2H3
InChIKeyNVBFVBVASRHNGV-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.09
Rot. Bonds7

About N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline

N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 24541727) has the molecular formula C23H26FN5O4S and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
PubChem CID24541727
Molecular FormulaC23H26FN5O4S
Molecular Weight487.56 g/mol
Exact Mass487.17
IUPAC NameN-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
SMILESCC1CCCN(S(=O)(=O)c2ccc(NC(c3ccccc3F)c3nccn3C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C23H26FN5O4S/c1-16-6-5-12-28(15-16)34(32,33)17-9-10-20(21(14-17)29(30)31)26-22(23-25-11-13-27(23)2)18-7-3-4-8-19(18)24/h3-4,7-11,13-14,16,22,26H,5-6,12,15H2,1-2H3
InChIKeyNVBFVBVASRHNGV-UHFFFAOYSA-N
XLogP4.09
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.09
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

4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 25390637
(3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine
CID 9282756
4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline
CID 9109339
N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 98478551
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 27900389
(2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide
CID 98793608
3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one
CID 51128464
N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 25406465
2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 25367813
N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine
CID 95765715
1-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 42999262

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline (CID 24541727) is N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline is CC1CCCN(S(=O)(=O)c2ccc(NC(c3ccccc3F)c3nccn3C)c([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is NVBFVBVASRHNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4S/c1-16-6-5-12-28(15-16)34(32,33)17-9-10-20(21(14-17)29(30)31)26-22(23-25-11-13-27(23)2)18-7-3-4-8-19(18)24/h3-4,7-11,13-14,16,22,26H,5-6,12,15H2,1-2H3.
What are the key properties of N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline?
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 487.56 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 24541727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).