(2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

C19H33N3O3S2 — CID 92712117

IUPAC(2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCCCN(C)C1CCCCC1
InChIInChI=1S/C19H33N3O3S2/c1-15(2)18(21-27(24,25)17-11-7-14-26-17)19(23)20-12-8-13-22(3)16-9-5-4-6-10-16/h7,11,14-16,18,21H,4-6,8-10,12-13H2,1-3H3,(H,20,23)/t18-/m1/s1
InChIKeyCGXZKJSYGZZSDM-GOSISDBHSA-N
MW415.63 g/mol
LogP2.82
Rot. Bonds10

About (2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

(2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (PubChem CID 92712117) has the molecular formula C19H33N3O3S2 and a molecular weight of 415.63 g/mol. Its IUPAC name is (2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound Name(2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
PubChem CID92712117
Molecular FormulaC19H33N3O3S2
Molecular Weight415.63 g/mol
Exact Mass415.20
IUPAC Name(2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCCCN(C)C1CCCCC1
InChIInChI=1S/C19H33N3O3S2/c1-15(2)18(21-27(24,25)17-11-7-14-26-17)19(23)20-12-8-13-22(3)16-9-5-4-6-10-16/h7,11,14-16,18,21H,4-6,8-10,12-13H2,1-3H3,(H,20,23)/t18-/m1/s1
InChIKeyCGXZKJSYGZZSDM-GOSISDBHSA-N
XLogP2.82
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.63
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 29296315
N-cyclooctyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965302
(2R)-N-(3-methoxypropyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111123
(2R)-3-methyl-N-(3-propan-2-yloxypropyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111125
3-methyl-N-(4-phenylbutyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 24563572
(2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide
CID 92712119
(2R)-N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 26873900
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
(2S)-N-(furan-2-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111102
3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 43005231
N-[3-[cyclohexyl(methyl)amino]propyl]-2-methoxypropanamide
CID 112685751
2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide
CID 54880376

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The IUPAC name of (2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (CID 92712117) is (2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for (2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The canonical SMILES for (2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCCCN(C)C1CCCCC1.
What is the InChIKey of (2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The InChIKey is CGXZKJSYGZZSDM-GOSISDBHSA-N. The full InChI is InChI=1S/C19H33N3O3S2/c1-15(2)18(21-27(24,25)17-11-7-14-26-17)19(23)20-12-8-13-22(3)16-9-5-4-6-10-16/h7,11,14-16,18,21H,4-6,8-10,12-13H2,1-3H3,(H,20,23)/t18-/m1/s1.
What are the key properties of (2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
(2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide has a molecular weight of 415.63 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 92712117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).