4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide

C18H18FN5O4S — CID 25390637

IUPAC4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N[C@H](c2ccccc2F)c2nccn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18FN5O4S/c1-20-29(27,28)12-7-8-15(16(11-12)24(25)26)22-17(18-21-9-10-23(18)2)13-5-3-4-6-14(13)19/h3-11,17,20,22H,1-2H3/t17-/m1/s1
InChIKeyZKQXMRWLXMBACQ-QGZVFWFLSA-N
MW419.44 g/mol
LogP2.58
Rot. Bonds7

About 4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide

4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 25390637) has the molecular formula C18H18FN5O4S and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID25390637
Molecular FormulaC18H18FN5O4S
Molecular Weight419.44 g/mol
Exact Mass419.11
IUPAC Name4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N[C@H](c2ccccc2F)c2nccn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18FN5O4S/c1-20-29(27,28)12-7-8-15(16(11-12)24(25)26)22-17(18-21-9-10-23(18)2)13-5-3-4-6-14(13)19/h3-11,17,20,22H,1-2H3/t17-/m1/s1
InChIKeyZKQXMRWLXMBACQ-QGZVFWFLSA-N
XLogP2.58
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
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

N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 24541727
2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 25367813
4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 25372695
4-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 18109066
N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541758
N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide
CID 133299763
[4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 24541699
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 46452551
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 55457463
N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 41036704
4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 55393809
4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide
CID 55456691

Frequently Asked Questions

What is the IUPAC name of 4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide (CID 25390637) is 4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(N[C@H](c2ccccc2F)c2nccn2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is ZKQXMRWLXMBACQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18FN5O4S/c1-20-29(27,28)12-7-8-15(16(11-12)24(25)26)22-17(18-21-9-10-23(18)2)13-5-3-4-6-14(13)19/h3-11,17,20,22H,1-2H3/t17-/m1/s1.
What are the key properties of 4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 419.44 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 25390637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).