N-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide

C16H31NO3S2 — CID 53328570

IUPACN-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide
SMILESCC(C)(C)SCCNC(=O)C(C)(C)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C16H31NO3S2/c1-15(2,3)21-12-11-17-14(18)16(4,5)22(19,20)13-9-7-6-8-10-13/h13H,6-12H2,1-5H3,(H,17,18)
InChIKeyYFWDTDDRMRQPBT-UHFFFAOYSA-N
MW349.56 g/mol
LogP3.16
Rot. Bonds6

About N-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide

N-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide (PubChem CID 53328570) has the molecular formula C16H31NO3S2 and a molecular weight of 349.56 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide
PubChem CID53328570
Molecular FormulaC16H31NO3S2
Molecular Weight349.56 g/mol
Exact Mass349.17
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide
SMILESCC(C)(C)SCCNC(=O)C(C)(C)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C16H31NO3S2/c1-15(2,3)21-12-11-17-14(18)16(4,5)22(19,20)13-9-7-6-8-10-13/h13H,6-12H2,1-5H3,(H,17,18)
InChIKeyYFWDTDDRMRQPBT-UHFFFAOYSA-N
XLogP3.16
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 53.16
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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Related Compounds

(2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide
CID 96549331
N-Cyclohexyl-2-ethyl-2-(ethylsulfonyl)butyramide
CID 3027789
2-cyclohexylsulfonyl-N-(2-ethylsulfanylethyl)-2-methylpropanamide
CID 53328388
N-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide
CID 53328760
N-(2-tert-butylsulfanylethyl)-2-cyclopentylsulfonyl-2-methylpropanamide
CID 53329301
N-(2-aminoethyl)-3-tert-butylsulfonylpropanamide
CID 59159519
N-(2-tert-butylsulfonylethyl)propanamide
CID 60304981
N-cyclohexyl-3-methylsulfonylpropanamide
CID 60736011
N-(2-methylpropyl)-3-methylsulfonylpropanamide
CID 60758373
N-(1,1-dioxothian-4-yl)propanamide
CID 60779787
2-methyl-N-(3-methylsulfonylpropyl)propanamide
CID 60859853
N-(1,1-dioxothian-4-yl)-2-methylpropanamide
CID 60975269

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide (CID 53328570) is N-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide is CC(C)(C)SCCNC(=O)C(C)(C)S(=O)(=O)C1CCCCC1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide?
The InChIKey is YFWDTDDRMRQPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S2/c1-15(2,3)21-12-11-17-14(18)16(4,5)22(19,20)13-9-7-6-8-10-13/h13H,6-12H2,1-5H3,(H,17,18).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide?
N-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide has a molecular weight of 349.56 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide is sourced from PubChem (CID 53328570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).