N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide

C21H24N6O6S — CID 24625824

IUPACN-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESCOc1ccc(C(NC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c2nccn2C)cc1
InChIInChI=1S/C21H24N6O6S/c1-26-12-11-24-21(26)20(14-3-5-15(33-2)6-4-14)25-19(28)9-10-23-17-8-7-16(34(22,31)32)13-18(17)27(29)30/h3-8,11-13,20,23H,9-10H2,1-2H3,(H,25,28)(H2,22,31,32)
InChIKeyFYJVTMUVGTWNDN-UHFFFAOYSA-N
MW488.53 g/mol
LogP1.69
Rot. Bonds10

About N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide

N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide (PubChem CID 24625824) has the molecular formula C21H24N6O6S and a molecular weight of 488.53 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
PubChem CID24625824
Molecular FormulaC21H24N6O6S
Molecular Weight488.53 g/mol
Exact Mass488.15
IUPAC NameN-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESCOc1ccc(C(NC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c2nccn2C)cc1
InChIInChI=1S/C21H24N6O6S/c1-26-12-11-24-21(26)20(14-3-5-15(33-2)6-4-14)25-19(28)9-10-23-17-8-7-16(34(22,31)32)13-18(17)27(29)30/h3-8,11-13,20,23H,9-10H2,1-2H3,(H,25,28)(H2,22,31,32)
InChIKeyFYJVTMUVGTWNDN-UHFFFAOYSA-N
XLogP1.69
TPSA171.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[3-(4-methoxyphenyl)propyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55978777
4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 25372695
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 55457881
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46528475
3-cyclopentyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 25346365
[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 134032227
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
CID 42924338
N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24625531
4-(2,5-dimethylphenyl)-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
CID 134024637
N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541758
N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55406333
N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541736

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
The IUPAC name of N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide (CID 24625824) is N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide.
What is the SMILES notation for N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
The canonical SMILES for N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide is COc1ccc(C(NC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c2nccn2C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
The InChIKey is FYJVTMUVGTWNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O6S/c1-26-12-11-24-21(26)20(14-3-5-15(33-2)6-4-14)25-19(28)9-10-23-17-8-7-16(34(22,31)32)13-18(17)27(29)30/h3-8,11-13,20,23H,9-10H2,1-2H3,(H,25,28)(H2,22,31,32).
What are the key properties of N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide?
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide has a molecular weight of 488.53 g/mol, XLogP of 1.69, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide is sourced from PubChem (CID 24625824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).