N,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide

C15H29NO3S — CID 58623230

IUPACN,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide
SMILESCCCCCS(=O)(=O)C1(C(=O)NC)CCC(C)(C)CC1
InChIInChI=1S/C15H29NO3S/c1-5-6-7-12-20(18,19)15(13(17)16-4)10-8-14(2,3)9-11-15/h5-12H2,1-4H3,(H,16,17)
InChIKeyHBRJYNWBFOUARP-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.68
Rot. Bonds6

About N,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide

N,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide (PubChem CID 58623230) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is N,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide
PubChem CID58623230
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC NameN,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide
SMILESCCCCCS(=O)(=O)C1(C(=O)NC)CCC(C)(C)CC1
InChIInChI=1S/C15H29NO3S/c1-5-6-7-12-20(18,19)15(13(17)16-4)10-8-14(2,3)9-11-15/h5-12H2,1-4H3,(H,16,17)
InChIKeyHBRJYNWBFOUARP-UHFFFAOYSA-N
XLogP2.68
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
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,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide?
The IUPAC name of N,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide (CID 58623230) is N,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide.
What is the SMILES notation for N,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide?
The canonical SMILES for N,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide is CCCCCS(=O)(=O)C1(C(=O)NC)CCC(C)(C)CC1.
What is the InChIKey of N,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide?
The InChIKey is HBRJYNWBFOUARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-5-6-7-12-20(18,19)15(13(17)16-4)10-8-14(2,3)9-11-15/h5-12H2,1-4H3,(H,16,17).
What are the key properties of N,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide?
N,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide has a molecular weight of 303.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide is sourced from PubChem (CID 58623230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).