N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline

C17H25N3O5S — CID 46797878

IUPACN-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESCC1CCC(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C17H25N3O5S/c1-13-2-4-14(5-3-13)18-16-7-6-15(20(21)22)12-17(16)26(23,24)19-8-10-25-11-9-19/h6-7,12-14,18H,2-5,8-11H2,1H3
InChIKeyAACQEUBGTUUNSD-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.61
Rot. Bonds5

About N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline

N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline (PubChem CID 46797878) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline
PubChem CID46797878
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC NameN-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESCC1CCC(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C17H25N3O5S/c1-13-2-4-14(5-3-13)18-16-7-6-15(20(21)22)12-17(16)26(23,24)19-8-10-25-11-9-19/h6-7,12-14,18H,2-5,8-11H2,1H3
InChIKeyAACQEUBGTUUNSD-UHFFFAOYSA-N
XLogP2.61
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,2,6,6-tetramethyl-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidin-4-amine
CID 18144600
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
N-[[(2R,6R)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 9078082
N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 9078080
2-chloro-N-(4-methylcyclohexyl)-4-nitroaniline
CID 43081290
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377672
(4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 27306258
N-[1-(5-methylfuran-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 43025711
N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386671
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386677

Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The IUPAC name of N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline (CID 46797878) is N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The canonical SMILES for N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline is CC1CCC(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The InChIKey is AACQEUBGTUUNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-13-2-4-14(5-3-13)18-16-7-6-15(20(21)22)12-17(16)26(23,24)19-8-10-25-11-9-19/h6-7,12-14,18H,2-5,8-11H2,1H3.
What are the key properties of N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline?
N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline has a molecular weight of 383.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline is sourced from PubChem (CID 46797878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).