N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline

C15H20N6O5S — CID 71923730

IUPACN-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESCc1nc(CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)n[nH]1
InChIInChI=1S/C15H20N6O5S/c1-11-17-15(19-18-11)4-5-16-13-3-2-12(21(22)23)10-14(13)27(24,25)20-6-8-26-9-7-20/h2-3,10,16H,4-9H2,1H3,(H,17,18,19)
InChIKeyOUXNZZRZBLBTHM-UHFFFAOYSA-N
MW396.43 g/mol
LogP0.70
Rot. Bonds7

About N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline

N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline (PubChem CID 71923730) has the molecular formula C15H20N6O5S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
PubChem CID71923730
Molecular FormulaC15H20N6O5S
Molecular Weight396.43 g/mol
Exact Mass396.12
IUPAC NameN-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESCc1nc(CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)n[nH]1
InChIInChI=1S/C15H20N6O5S/c1-11-17-15(19-18-11)4-5-16-13-3-2-12(21(22)23)10-14(13)27(24,25)20-6-8-26-9-7-20/h2-3,10,16H,4-9H2,1H3,(H,17,18,19)
InChIKeyOUXNZZRZBLBTHM-UHFFFAOYSA-N
XLogP0.70
TPSA143.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 50.70
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

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2,2,6,6-tetramethyl-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidin-4-amine
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CID 43025711
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N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133412806
N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 34044359
N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386671
2-morpholin-4-ylsulfonyl-4-nitro-N-(1-pyridin-4-ylethylideneamino)aniline
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2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-1-pyridin-4-ylethylideneamino]aniline
CID 6045628

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The IUPAC name of N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline (CID 71923730) is N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline is Cc1nc(CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)n[nH]1.
What is the InChIKey of N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The InChIKey is OUXNZZRZBLBTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O5S/c1-11-17-15(19-18-11)4-5-16-13-3-2-12(21(22)23)10-14(13)27(24,25)20-6-8-26-9-7-20/h2-3,10,16H,4-9H2,1H3,(H,17,18,19).
What are the key properties of N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline has a molecular weight of 396.43 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline is sourced from PubChem (CID 71923730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).