4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide

C18H27N3O6S — CID 31071074

IUPAC4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2(N3CCOCC3)CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O6S/c1-26-15-5-6-17(16(13-15)21(22)23)28(24,25)19-14-18(7-3-2-4-8-18)20-9-11-27-12-10-20/h5-6,13,19H,2-4,7-12,14H2,1H3
InChIKeyZGNAMGCUGVAXCC-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.92
Rot. Bonds7

About 4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide

4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 31071074) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide
PubChem CID31071074
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Name4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2(N3CCOCC3)CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O6S/c1-26-15-5-6-17(16(13-15)21(22)23)28(24,25)19-14-18(7-3-2-4-8-18)20-9-11-27-12-10-20/h5-6,13,19H,2-4,7-12,14H2,1H3
InChIKeyZGNAMGCUGVAXCC-UHFFFAOYSA-N
XLogP1.92
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.92
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

4-methoxy-2-methyl-N-[(1-methyl-4-morpholin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 112505089
4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 55571141
N-[(1-morpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 139029418
N-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 66007171
2-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-nitrobenzamide
CID 43005191
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 104858875
4-ethoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-nitrobenzamide
CID 39752666
6-methoxy-N-[(1-morpholin-4-ylcyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119073274
N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 63297229
N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31068793

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide (CID 31071074) is 4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NCC2(N3CCOCC3)CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is ZGNAMGCUGVAXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-26-15-5-6-17(16(13-15)21(22)23)28(24,25)19-14-18(7-3-2-4-8-18)20-9-11-27-12-10-20/h5-6,13,19H,2-4,7-12,14H2,1H3.
What are the key properties of 4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide?
4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 413.50 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 31071074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).