3-[(4-bromocyclohexyl)sulfamoyl]-N-[(2-fluorocyclohexyl)methyl]cyclohexane-1-carboxamide

C20H34BrFN2O3S — CID 171400608

IUPAC3-[(4-bromocyclohexyl)sulfamoyl]-N-[(2-fluorocyclohexyl)methyl]cyclohexane-1-carboxamide
SMILESO=C(NCC1CCCCC1F)C1CCCC(S(=O)(=O)NC2CCC(Br)CC2)C1
InChIInChI=1S/C20H34BrFN2O3S/c21-16-8-10-17(11-9-16)24-28(26,27)18-6-3-5-14(12-18)20(25)23-13-15-4-1-2-7-19(15)22/h14-19,24H,1-13H2,(H,23,25)
InChIKeyXQZDWCIWEUGOST-UHFFFAOYSA-N
MW481.47 g/mol
LogP3.82
Rot. Bonds6

About 3-[(4-bromocyclohexyl)sulfamoyl]-N-[(2-fluorocyclohexyl)methyl]cyclohexane-1-carboxamide

3-[(4-bromocyclohexyl)sulfamoyl]-N-[(2-fluorocyclohexyl)methyl]cyclohexane-1-carboxamide (PubChem CID 171400608) has the molecular formula C20H34BrFN2O3S and a molecular weight of 481.47 g/mol. Its IUPAC name is 3-[(4-bromocyclohexyl)sulfamoyl]-N-[(2-fluorocyclohexyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[(4-bromocyclohexyl)sulfamoyl]-N-[(2-fluorocyclohexyl)methyl]cyclohexane-1-carboxamide
PubChem CID171400608
Molecular FormulaC20H34BrFN2O3S
Molecular Weight481.47 g/mol
Exact Mass480.15
IUPAC Name3-[(4-bromocyclohexyl)sulfamoyl]-N-[(2-fluorocyclohexyl)methyl]cyclohexane-1-carboxamide
SMILESO=C(NCC1CCCCC1F)C1CCCC(S(=O)(=O)NC2CCC(Br)CC2)C1
InChIInChI=1S/C20H34BrFN2O3S/c21-16-8-10-17(11-9-16)24-28(26,27)18-6-3-5-14(12-18)20(25)23-13-15-4-1-2-7-19(15)22/h14-19,24H,1-13H2,(H,23,25)
InChIKeyXQZDWCIWEUGOST-UHFFFAOYSA-N
XLogP3.82
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromocyclohexyl)sulfamoyl]-N-(2-methylcyclohexyl)cyclohexane-1-carboxamide
CID 171400541
N-[(3-bromocyclobutyl)methyl]cyclobutanecarboxamide
CID 165454239
cis-(1R,3S)-3-(cyclohexylsulfonylamino)cyclopentane-1-carboxylic acid
CID 114173300
N-[(2-bromocyclopentyl)methyl]cyclopropanecarboxamide
CID 114313732
N-[(3-bromocyclopentyl)methyl]cycloheptanecarboxamide
CID 106128574
N-[(2-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 79002982
N-[(2-hydroxycyclohexyl)methyl]cyclopentanecarboxamide
CID 64928899
N-[(2-chlorocyclohexyl)methyl]cyclopentanecarboxamide
CID 114301412
N-[4-(hydroxymethyl)cyclohexyl]cyclopentanesulfonamide
CID 115277356
4-(cyclopropylsulfamoyl)cyclohexane-1-carboxylic acid
CID 166513762
N-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide
CID 113273901
N-[4-(bromomethyl)cyclohexyl]cyclohexanesulfonamide
CID 112753043

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromocyclohexyl)sulfamoyl]-N-[(2-fluorocyclohexyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-[(4-bromocyclohexyl)sulfamoyl]-N-[(2-fluorocyclohexyl)methyl]cyclohexane-1-carboxamide (CID 171400608) is 3-[(4-bromocyclohexyl)sulfamoyl]-N-[(2-fluorocyclohexyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-[(4-bromocyclohexyl)sulfamoyl]-N-[(2-fluorocyclohexyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-[(4-bromocyclohexyl)sulfamoyl]-N-[(2-fluorocyclohexyl)methyl]cyclohexane-1-carboxamide is O=C(NCC1CCCCC1F)C1CCCC(S(=O)(=O)NC2CCC(Br)CC2)C1.
What is the InChIKey of 3-[(4-bromocyclohexyl)sulfamoyl]-N-[(2-fluorocyclohexyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is XQZDWCIWEUGOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BrFN2O3S/c21-16-8-10-17(11-9-16)24-28(26,27)18-6-3-5-14(12-18)20(25)23-13-15-4-1-2-7-19(15)22/h14-19,24H,1-13H2,(H,23,25).
What are the key properties of 3-[(4-bromocyclohexyl)sulfamoyl]-N-[(2-fluorocyclohexyl)methyl]cyclohexane-1-carboxamide?
3-[(4-bromocyclohexyl)sulfamoyl]-N-[(2-fluorocyclohexyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 481.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromocyclohexyl)sulfamoyl]-N-[(2-fluorocyclohexyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 171400608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).