N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline

C21H27N3O5S — CID 26453025

IUPACN-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
SMILESCC(C)c1ccc(CN(C)c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H27N3O5S/c1-16(2)18-6-4-17(5-7-18)15-22(3)20-9-8-19(24(25)26)14-21(20)30(27,28)23-10-12-29-13-11-23/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyUYRPMMYHYDOZDW-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.38
Rot. Bonds7

About N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline

N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline (PubChem CID 26453025) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline.

Molecular Properties

Compound NameN-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
PubChem CID26453025
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
SMILESCC(C)c1ccc(CN(C)c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H27N3O5S/c1-16(2)18-6-4-17(5-7-18)15-22(3)20-9-8-19(24(25)26)14-21(20)30(27,28)23-10-12-29-13-11-23/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyUYRPMMYHYDOZDW-UHFFFAOYSA-N
XLogP3.38
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133431010
N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18289993
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 4820104
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline
CID 18079575
N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 26037148
N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 170353120
N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 133307727
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 24682232
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 133308611
N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386671
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386677

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
The IUPAC name of N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline (CID 26453025) is N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline.
What is the SMILES notation for N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
The canonical SMILES for N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline is CC(C)c1ccc(CN(C)c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
The InChIKey is UYRPMMYHYDOZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-16(2)18-6-4-17(5-7-18)15-22(3)20-9-8-19(24(25)26)14-21(20)30(27,28)23-10-12-29-13-11-23/h4-9,14,16H,10-13,15H2,1-3H3.
What are the key properties of N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline has a molecular weight of 433.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline is sourced from PubChem (CID 26453025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).