N,N-diethyl-5-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]pentanamide

C23H35F3N2O3S — CID 44571108

IUPACN,N-diethyl-5-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]pentanamide
SMILESCCN(CC)C(=O)CCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H35F3N2O3S/c1-4-28(5-2)22(29)9-7-6-8-18-10-14-20(15-11-18)27(3)32(30,31)21-16-12-19(13-17-21)23(24,25)26/h12-13,16-18,20H,4-11,14-15H2,1-3H3
InChIKeyMSQHNIYPIBAWIF-UHFFFAOYSA-N
MW476.61 g/mol
LogP5.31
Rot. Bonds10

About N,N-diethyl-5-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]pentanamide

N,N-diethyl-5-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]pentanamide (PubChem CID 44571108) has the molecular formula C23H35F3N2O3S and a molecular weight of 476.61 g/mol. Its IUPAC name is N,N-diethyl-5-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]pentanamide.

Molecular Properties

Compound NameN,N-diethyl-5-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]pentanamide
PubChem CID44571108
Molecular FormulaC23H35F3N2O3S
Molecular Weight476.61 g/mol
Exact Mass476.23
IUPAC NameN,N-diethyl-5-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]pentanamide
SMILESCCN(CC)C(=O)CCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H35F3N2O3S/c1-4-28(5-2)22(29)9-7-6-8-18-10-14-20(15-11-18)27(3)32(30,31)21-16-12-19(13-17-21)23(24,25)26/h12-13,16-18,20H,4-11,14-15H2,1-3H3
InChIKeyMSQHNIYPIBAWIF-UHFFFAOYSA-N
XLogP5.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]pentanamide?
The IUPAC name of N,N-diethyl-5-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]pentanamide (CID 44571108) is N,N-diethyl-5-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]pentanamide.
What is the SMILES notation for N,N-diethyl-5-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]pentanamide?
The canonical SMILES for N,N-diethyl-5-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]pentanamide is CCN(CC)C(=O)CCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N,N-diethyl-5-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]pentanamide?
The InChIKey is MSQHNIYPIBAWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N2O3S/c1-4-28(5-2)22(29)9-7-6-8-18-10-14-20(15-11-18)27(3)32(30,31)21-16-12-19(13-17-21)23(24,25)26/h12-13,16-18,20H,4-11,14-15H2,1-3H3.
What are the key properties of N,N-diethyl-5-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]pentanamide?
N,N-diethyl-5-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]pentanamide has a molecular weight of 476.61 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]pentanamide is sourced from PubChem (CID 44571108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).