(2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide

C16H32N2O3S — CID 96549331

IUPAC(2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)NCCCN(C)C)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C16H32N2O3S/c1-13(2)15(16(19)17-11-8-12-18(3)4)22(20,21)14-9-6-5-7-10-14/h13-15H,5-12H2,1-4H3,(H,17,19)/t15-/m0/s1
InChIKeyXIMTUKCCFMSCOG-HNNXBMFYSA-N
MW332.51 g/mol
LogP1.83
Rot. Bonds8

About (2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide

(2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide (PubChem CID 96549331) has the molecular formula C16H32N2O3S and a molecular weight of 332.51 g/mol. Its IUPAC name is (2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide
PubChem CID96549331
Molecular FormulaC16H32N2O3S
Molecular Weight332.51 g/mol
Exact Mass332.21
IUPAC Name(2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)NCCCN(C)C)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C16H32N2O3S/c1-13(2)15(16(19)17-11-8-12-18(3)4)22(20,21)14-9-6-5-7-10-14/h13-15H,5-12H2,1-4H3,(H,17,19)/t15-/m0/s1
InChIKeyXIMTUKCCFMSCOG-HNNXBMFYSA-N
XLogP1.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 51.83
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

N-(3-(cyclohexylthio)propyl)-1-(propylsulfonyl)piperidine-3-carboxamide
CID 4144545
N-Cyclohexyl-2-ethyl-2-(ethylsulfonyl)butyramide
CID 3027789
N-(3-amino-2,2-difluoropropyl)-2-cyclohexylsulfonyl-3-methylbutanamide;hydrochloride
CID 120409412
N-(3-amino-2,2-difluoropropyl)-2-cyclohexylsulfonyl-3-methylbutanamide
CID 120409413
N-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide
CID 53328570
N-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide
CID 53328760
N-[3-(dimethylamino)propyl]-3-tetradecylsulfonylpropanamide
CID 85689051
N-[3-(dimethylamino)propyl]-3-octadecylsulfonylpropanamide
CID 85689063
3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide
CID 89271220
4-[2-(Butanoylamino)ethylsulfonyl]-2-ethylbutanamide
CID 90011348
N-(2-methylpropyl)-1,1-dioxothiane-4-carboxamide
CID 110848361
N-(1,1-dioxothian-4-yl)-3-methylbutanamide
CID 118669230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide (CID 96549331) is (2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide is CC(C)[C@@H](C(=O)NCCCN(C)C)S(=O)(=O)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide?
The InChIKey is XIMTUKCCFMSCOG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H32N2O3S/c1-13(2)15(16(19)17-11-8-12-18(3)4)22(20,21)14-9-6-5-7-10-14/h13-15H,5-12H2,1-4H3,(H,17,19)/t15-/m0/s1.
What are the key properties of (2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide?
(2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide has a molecular weight of 332.51 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide is sourced from PubChem (CID 96549331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).