N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide

C22H27N5O5S — CID 24541758

IUPACN-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
SMILESCOc1cccc(C(Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])c2nccn2C)c1
InChIInChI=1S/C22H27N5O5S/c1-22(2,3)25-33(30,31)17-9-10-18(19(14-17)27(28)29)24-20(21-23-11-12-26(21)4)15-7-6-8-16(13-15)32-5/h6-14,20,24-25H,1-5H3
InChIKeyNWRNKNYHDIMPIA-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.62
Rot. Bonds8

About N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide

N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 24541758) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
PubChem CID24541758
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC NameN-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
SMILESCOc1cccc(C(Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])c2nccn2C)c1
InChIInChI=1S/C22H27N5O5S/c1-22(2,3)25-33(30,31)17-9-10-18(19(14-17)27(28)29)24-20(21-23-11-12-26(21)4)15-7-6-8-16(13-15)32-5/h6-14,20,24-25H,1-5H3
InChIKeyNWRNKNYHDIMPIA-UHFFFAOYSA-N
XLogP3.62
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541736
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 24541735
N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine
CID 31539784
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 133467708
4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 25390637
4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 96529886
4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 25372695
4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide
CID 55456691
[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 134032227
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
3,4-diethoxy-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 24541270
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 51269163

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide (CID 24541758) is N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide is COc1cccc(C(Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])c2nccn2C)c1.
What is the InChIKey of N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is NWRNKNYHDIMPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-22(2,3)25-33(30,31)17-9-10-18(19(14-17)27(28)29)24-20(21-23-11-12-26(21)4)15-7-6-8-16(13-15)32-5/h6-14,20,24-25H,1-5H3.
What are the key properties of N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide?
N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 473.56 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24541758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).