2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide

C21H25ClN4O6S — CID 24682232

IUPAC2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
SMILESCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H25ClN4O6S/c1-24(14-17-12-18(26(28)29)4-7-20(17)22)15-21(27)23-13-16-2-5-19(6-3-16)33(30,31)25-8-10-32-11-9-25/h2-7,12H,8-11,13-15H2,1H3,(H,23,27)
InChIKeyUMNZZECJAUMOLS-UHFFFAOYSA-N
MW496.97 g/mol
LogP2.02
Rot. Bonds9

About 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide

2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide (PubChem CID 24682232) has the molecular formula C21H25ClN4O6S and a molecular weight of 496.97 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
PubChem CID24682232
Molecular FormulaC21H25ClN4O6S
Molecular Weight496.97 g/mol
Exact Mass496.12
IUPAC Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
SMILESCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H25ClN4O6S/c1-24(14-17-12-18(26(28)29)4-7-20(17)22)15-21(27)23-13-16-2-5-19(6-3-16)33(30,31)25-8-10-32-11-9-25/h2-7,12H,8-11,13-15H2,1H3,(H,23,27)
InChIKeyUMNZZECJAUMOLS-UHFFFAOYSA-N
XLogP2.02
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 52.02
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

2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 17407249
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133431010
2-(4-aminophenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 119690125
5-bromo-2-chloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzamide
CID 30505497
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 43875203
2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 16961179
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24682256
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 24682270
3-amino-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide;hydrochloride
CID 119271571
N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide
CID 17412169
N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 26453025

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide (CID 24682232) is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide is CN(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide?
The InChIKey is UMNZZECJAUMOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O6S/c1-24(14-17-12-18(26(28)29)4-7-20(17)22)15-21(27)23-13-16-2-5-19(6-3-16)33(30,31)25-8-10-32-11-9-25/h2-7,12H,8-11,13-15H2,1H3,(H,23,27).
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide?
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide has a molecular weight of 496.97 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 24682232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).