N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-4-(dimethylamino)-2-fluoro-N-methylbenzenesulfonamide

C21H36FN3O5S — CID 139983009

IUPACN-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-4-(dimethylamino)-2-fluoro-N-methylbenzenesulfonamide
SMILESCON(CCCCOC1CCC(N(C)S(=O)(=O)c2ccc(N(C)C)cc2F)CC1)OC
InChIInChI=1S/C21H36FN3O5S/c1-23(2)18-10-13-21(20(22)16-18)31(26,27)24(3)17-8-11-19(12-9-17)30-15-7-6-14-25(28-4)29-5/h10,13,16-17,19H,6-9,11-12,14-15H2,1-5H3
InChIKeyFLRSDKWXKSZOTJ-UHFFFAOYSA-N
MW461.60 g/mol
LogP3.05
Rot. Bonds12

About N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-4-(dimethylamino)-2-fluoro-N-methylbenzenesulfonamide

N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-4-(dimethylamino)-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 139983009) has the molecular formula C21H36FN3O5S and a molecular weight of 461.60 g/mol. Its IUPAC name is N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-4-(dimethylamino)-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-4-(dimethylamino)-2-fluoro-N-methylbenzenesulfonamide
PubChem CID139983009
Molecular FormulaC21H36FN3O5S
Molecular Weight461.60 g/mol
Exact Mass461.24
IUPAC NameN-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-4-(dimethylamino)-2-fluoro-N-methylbenzenesulfonamide
SMILESCON(CCCCOC1CCC(N(C)S(=O)(=O)c2ccc(N(C)C)cc2F)CC1)OC
InChIInChI=1S/C21H36FN3O5S/c1-23(2)18-10-13-21(20(22)16-18)31(26,27)24(3)17-8-11-19(12-9-17)30-15-7-6-14-25(28-4)29-5/h10,13,16-17,19H,6-9,11-12,14-15H2,1-5H3
InChIKeyFLRSDKWXKSZOTJ-UHFFFAOYSA-N
XLogP3.05
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-4-(dimethylamino)-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-4-(dimethylamino)-2-fluoro-N-methylbenzenesulfonamide (CID 139983009) is N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-4-(dimethylamino)-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-4-(dimethylamino)-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-4-(dimethylamino)-2-fluoro-N-methylbenzenesulfonamide is CON(CCCCOC1CCC(N(C)S(=O)(=O)c2ccc(N(C)C)cc2F)CC1)OC.
What is the InChIKey of N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-4-(dimethylamino)-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is FLRSDKWXKSZOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN3O5S/c1-23(2)18-10-13-21(20(22)16-18)31(26,27)24(3)17-8-11-19(12-9-17)30-15-7-6-14-25(28-4)29-5/h10,13,16-17,19H,6-9,11-12,14-15H2,1-5H3.
What are the key properties of N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-4-(dimethylamino)-2-fluoro-N-methylbenzenesulfonamide?
N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-4-(dimethylamino)-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 461.60 g/mol, XLogP of 3.05, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-4-(dimethylamino)-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 139983009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).