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

C22H27N5O5S — CID 24541736

IUPACN,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(c2cccc(OC)c2)c2nccn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H27N5O5S/c1-5-26(6-2)33(30,31)18-10-11-19(20(15-18)27(28)29)24-21(22-23-12-13-25(22)3)16-8-7-9-17(14-16)32-4/h7-15,21,24H,5-6H2,1-4H3
InChIKeyVRNUIYTZDVSCFW-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.57
Rot. Bonds10

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

N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 24541736) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
PubChem CID24541736
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC NameN,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(c2cccc(OC)c2)c2nccn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H27N5O5S/c1-5-26(6-2)33(30,31)18-10-11-19(20(15-18)27(28)29)24-21(22-23-12-13-25(22)3)16-8-7-9-17(14-16)32-4/h7-15,21,24H,5-6H2,1-4H3
InChIKeyVRNUIYTZDVSCFW-UHFFFAOYSA-N
XLogP3.57
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
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-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541758
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-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 25372695
N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide
CID 9340096
[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 134032227
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 51269163
3,4-diethoxy-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 24541270
1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea
CID 17493786
[4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 24541699
4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 25390637

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide (CID 24541736) is N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NC(c2cccc(OC)c2)c2nccn2C)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is VRNUIYTZDVSCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-5-26(6-2)33(30,31)18-10-11-19(20(15-18)27(28)29)24-21(22-23-12-13-25(22)3)16-8-7-9-17(14-16)32-4/h7-15,21,24H,5-6H2,1-4H3.
What are the key properties of N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 473.56 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24541736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).