4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide

C18H18N4O5S — CID 55456691

IUPAC4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(c2ccccc2)c2nccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5S/c1-21-11-10-19-18(21)17(13-6-4-3-5-7-13)20-28(25,26)14-8-9-16(27-2)15(12-14)22(23)24/h3-12,17,20H,1-2H3
InChIKeyLBBFIYKKTLKGSK-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.40
Rot. Bonds7

About 4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide

4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide (PubChem CID 55456691) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide
PubChem CID55456691
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(c2ccccc2)c2nccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5S/c1-21-11-10-19-18(21)17(13-6-4-3-5-7-13)20-28(25,26)14-8-9-16(27-2)15(12-14)22(23)24/h3-12,17,20H,1-2H3
InChIKeyLBBFIYKKTLKGSK-UHFFFAOYSA-N
XLogP2.40
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.40
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

3,4-dimethyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide
CID 17397983
4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide
CID 46653959
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 55457463
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 41023767
3,4-diethoxy-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 24541270
4-methoxy-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethylbenzenesulfonamide
CID 112823084
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide
CID 46653973
4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide
CID 55819839
N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541758
N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-dimethylbenzenesulfonamide
CID 40797862
4-tert-butyl-2,6-dimethyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide
CID 27690542
4-fluoro-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 25350052

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide (CID 55456691) is 4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NC(c2ccccc2)c2nccn2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide?
The InChIKey is LBBFIYKKTLKGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-21-11-10-19-18(21)17(13-6-4-3-5-7-13)20-28(25,26)14-8-9-16(27-2)15(12-14)22(23)24/h3-12,17,20H,1-2H3.
What are the key properties of 4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide?
4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide has a molecular weight of 402.43 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55456691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).