N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide

C15H20Cl2N2OS — CID 99849859

IUPACN-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1ccccc1SC[C@H]1CC1(Cl)Cl
InChIInChI=1S/C15H20Cl2N2OS/c1-18-8-4-7-14(20)19-12-5-2-3-6-13(12)21-10-11-9-15(11,16)17/h2-3,5-6,11,18H,4,7-10H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyHGDHFRGLTCUHHH-LLVKDONJSA-N
MW347.31 g/mol
LogP3.91
Rot. Bonds8

About N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide

N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide (PubChem CID 99849859) has the molecular formula C15H20Cl2N2OS and a molecular weight of 347.31 g/mol. Its IUPAC name is N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide
PubChem CID99849859
Molecular FormulaC15H20Cl2N2OS
Molecular Weight347.31 g/mol
Exact Mass346.07
IUPAC NameN-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1ccccc1SC[C@H]1CC1(Cl)Cl
InChIInChI=1S/C15H20Cl2N2OS/c1-18-8-4-7-14(20)19-12-5-2-3-6-13(12)21-10-11-9-15(11,16)17/h2-3,5-6,11,18H,4,7-10H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyHGDHFRGLTCUHHH-LLVKDONJSA-N
XLogP3.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide
CID 54925110
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride
CID 119773448
N-(2-cyclopentylsulfanylphenyl)-4-(methylamino)butanamide
CID 60841702
N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide
CID 60842031
N-[2-[(dimethylamino)methyl]phenyl]-4-(methylamino)butanamide
CID 54924337
4-(methylamino)-N-(2-propan-2-ylphenyl)butanamide
CID 54924530
4-(methylamino)-N-(2-methylphenyl)butanamide;hydrochloride
CID 119670453
1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea
CID 78893750
1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 78893729
2-[4-(methylamino)butanoylamino]benzamide;hydrochloride
CID 119673012
N-[2-(2,2-difluoroethoxy)phenyl]-4-(methylamino)butanamide
CID 119814465
4-(methylamino)-N-(2-propan-2-yloxyphenyl)butanamide;hydrochloride
CID 119714850

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide?
The IUPAC name of N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide (CID 99849859) is N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide is CNCCCC(=O)Nc1ccccc1SC[C@H]1CC1(Cl)Cl.
What is the InChIKey of N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide?
The InChIKey is HGDHFRGLTCUHHH-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20Cl2N2OS/c1-18-8-4-7-14(20)19-12-5-2-3-6-13(12)21-10-11-9-15(11,16)17/h2-3,5-6,11,18H,4,7-10H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide?
N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide has a molecular weight of 347.31 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide is sourced from PubChem (CID 99849859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).