N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide

C12H25NO4S — CID 63290378

IUPACN-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NC1(CO)CCC(C)CC1
InChIInChI=1S/C12H25NO4S/c1-11-4-6-12(10-14,7-5-11)13-18(15,16)9-3-8-17-2/h11,13-14H,3-10H2,1-2H3
InChIKeyZSFNKTIZAAYPFE-UHFFFAOYSA-N
MW279.40 g/mol
LogP0.88
Rot. Bonds7

About N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide

N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide (PubChem CID 63290378) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide
PubChem CID63290378
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC NameN-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NC1(CO)CCC(C)CC1
InChIInChI=1S/C12H25NO4S/c1-11-4-6-12(10-14,7-5-11)13-18(15,16)9-3-8-17-2/h11,13-14H,3-10H2,1-2H3
InChIKeyZSFNKTIZAAYPFE-UHFFFAOYSA-N
XLogP0.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 50.88
H-Bond Donors ≤ 52
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-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide (CID 63290378) is N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide is COCCCS(=O)(=O)NC1(CO)CCC(C)CC1.
What is the InChIKey of N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide?
The InChIKey is ZSFNKTIZAAYPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-11-4-6-12(10-14,7-5-11)13-18(15,16)9-3-8-17-2/h11,13-14H,3-10H2,1-2H3.
What are the key properties of N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide?
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide has a molecular weight of 279.40 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 63290378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).