N-[3-hexoxy-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide

C21H34N2O4S — CID 45483524

IUPACN-[3-hexoxy-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide
SMILESCCCCCCOc1cc(NC(=O)C2CCCCC2)ccc1N(C)S(C)(=O)=O
InChIInChI=1S/C21H34N2O4S/c1-4-5-6-10-15-27-20-16-18(13-14-19(20)23(2)28(3,25)26)22-21(24)17-11-8-7-9-12-17/h13-14,16-17H,4-12,15H2,1-3H3,(H,22,24)
InChIKeyGKSOBXUOCPYWLZ-UHFFFAOYSA-N
MW410.58 g/mol
LogP4.56
Rot. Bonds10

About N-[3-hexoxy-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide

N-[3-hexoxy-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide (PubChem CID 45483524) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-[3-hexoxy-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-hexoxy-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide
PubChem CID45483524
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC NameN-[3-hexoxy-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide
SMILESCCCCCCOc1cc(NC(=O)C2CCCCC2)ccc1N(C)S(C)(=O)=O
InChIInChI=1S/C21H34N2O4S/c1-4-5-6-10-15-27-20-16-18(13-14-19(20)23(2)28(3,25)26)22-21(24)17-11-8-7-9-12-17/h13-14,16-17H,4-12,15H2,1-3H3,(H,22,24)
InChIKeyGKSOBXUOCPYWLZ-UHFFFAOYSA-N
XLogP4.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-hexoxy-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-hexoxy-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide (CID 45483524) is N-[3-hexoxy-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-hexoxy-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-hexoxy-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide is CCCCCCOc1cc(NC(=O)C2CCCCC2)ccc1N(C)S(C)(=O)=O.
What is the InChIKey of N-[3-hexoxy-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide?
The InChIKey is GKSOBXUOCPYWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-4-5-6-10-15-27-20-16-18(13-14-19(20)23(2)28(3,25)26)22-21(24)17-11-8-7-9-12-17/h13-14,16-17H,4-12,15H2,1-3H3,(H,22,24).
What are the key properties of N-[3-hexoxy-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide?
N-[3-hexoxy-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide has a molecular weight of 410.58 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hexoxy-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 45483524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).