N-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide

C25H43N3O5S — CID 70020974

IUPACN-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide
SMILESCCCCCN(C)CCCCCCOC1CCC(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H43N3O5S/c1-3-4-7-18-27(2)19-8-5-6-9-20-33-24-14-10-22(11-15-24)21-26-34(31,32)25-16-12-23(13-17-25)28(29)30/h12-13,16-17,22,24,26H,3-11,14-15,18-21H2,1-2H3
InChIKeyMGOMFPFXAUCIDS-UHFFFAOYSA-N
MW497.70 g/mol
LogP5.13
Rot. Bonds17

About N-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide

N-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide (PubChem CID 70020974) has the molecular formula C25H43N3O5S and a molecular weight of 497.70 g/mol. Its IUPAC name is N-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide
PubChem CID70020974
Molecular FormulaC25H43N3O5S
Molecular Weight497.70 g/mol
Exact Mass497.29
IUPAC NameN-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide
SMILESCCCCCN(C)CCCCCCOC1CCC(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H43N3O5S/c1-3-4-7-18-27(2)19-8-5-6-9-20-33-24-14-10-22(11-15-24)21-26-34(31,32)25-16-12-23(13-17-25)28(29)30/h12-13,16-17,22,24,26H,3-11,14-15,18-21H2,1-2H3
InChIKeyMGOMFPFXAUCIDS-UHFFFAOYSA-N
XLogP5.13
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.70
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide
CID 70021656
N-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 91546825
N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 91476936
4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
CID 70022526
4-chloro-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
CID 70022140
N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide
CID 22567734
4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887533
N-methyl-4-[6-[methyl(pentyl)amino]hexoxy]cyclohexan-1-amine
CID 70021761
N-[[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 91597614
1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine
CID 168886753
2-[[[methyl-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]furan
CID 70022041
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide (CID 70020974) is N-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide is CCCCCN(C)CCCCCCOC1CCC(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide?
The InChIKey is MGOMFPFXAUCIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O5S/c1-3-4-7-18-27(2)19-8-5-6-9-20-33-24-14-10-22(11-15-24)21-26-34(31,32)25-16-12-23(13-17-25)28(29)30/h12-13,16-17,22,24,26H,3-11,14-15,18-21H2,1-2H3.
What are the key properties of N-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide?
N-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide has a molecular weight of 497.70 g/mol, XLogP of 5.13, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 70020974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).