N-[(3-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide

C15H32N2O2S — CID 106090843

IUPACN-[(3-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC1CCCC(CNS(=O)(=O)CCCCNC(C)C)C1
InChIInChI=1S/C15H32N2O2S/c1-13(2)16-9-4-5-10-20(18,19)17-12-15-8-6-7-14(3)11-15/h13-17H,4-12H2,1-3H3
InChIKeyXMRFEEMYUVHECA-UHFFFAOYSA-N
MW304.50 g/mol
LogP2.51
Rot. Bonds9

About N-[(3-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide

N-[(3-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide (PubChem CID 106090843) has the molecular formula C15H32N2O2S and a molecular weight of 304.50 g/mol. Its IUPAC name is N-[(3-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
PubChem CID106090843
Molecular FormulaC15H32N2O2S
Molecular Weight304.50 g/mol
Exact Mass304.22
IUPAC NameN-[(3-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC1CCCC(CNS(=O)(=O)CCCCNC(C)C)C1
InChIInChI=1S/C15H32N2O2S/c1-13(2)16-9-4-5-10-20(18,19)17-12-15-8-6-7-14(3)11-15/h13-17H,4-12H2,1-3H3
InChIKeyXMRFEEMYUVHECA-UHFFFAOYSA-N
XLogP2.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(propan-2-ylamino)-N-(thiolan-3-ylmethyl)propane-1-sulfonamide
CID 107297045
N-(3-ethylcyclohexyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106068607
N-(cyclohexylmethyl)-4-(propylamino)butane-1-sulfonamide
CID 106028001
N-[2-(3-methylcyclohexyl)sulfonylethyl]propan-2-amine
CID 64675839
N-[(2-methylcyclopentyl)methyl]-2-(propan-2-ylamino)ethanesulfonamide
CID 107419516
N-(2-cyclopentyloxyethyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106064537
4-cyclopentylsulfonyl-N-propan-2-ylbutan-1-amine
CID 106512843
2-ethylsulfonyl-N-[(3-methylcyclohexyl)methyl]ethanamine
CID 103710561
N-(cyclohexylmethyl)-3-(ethylamino)propane-1-sulfonamide
CID 106027864
N-(2-cyclobutylethyl)-4-(ethylamino)butane-1-sulfonamide
CID 113479488
1-(3-methylcyclohexyl)-N-[(1-methylpiperidin-4-yl)methyl]methanesulfonamide
CID 140917647
1-amino-N-[(3-methylcyclohexyl)methyl]butane-2-sulfonamide
CID 114130293

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The IUPAC name of N-[(3-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide (CID 106090843) is N-[(3-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[(3-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The canonical SMILES for N-[(3-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide is CC1CCCC(CNS(=O)(=O)CCCCNC(C)C)C1.
What is the InChIKey of N-[(3-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The InChIKey is XMRFEEMYUVHECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O2S/c1-13(2)16-9-4-5-10-20(18,19)17-12-15-8-6-7-14(3)11-15/h13-17H,4-12H2,1-3H3.
What are the key properties of N-[(3-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
N-[(3-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide has a molecular weight of 304.50 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylcyclohexyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide is sourced from PubChem (CID 106090843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).