(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide

C22H25N3O3S — CID 92708584

IUPAC(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide
SMILESCc1ccc(CNC(=O)[C@H](NS(=O)(=O)c2cccc3cccnc23)C(C)C)cc1
InChIInChI=1S/C22H25N3O3S/c1-15(2)20(22(26)24-14-17-11-9-16(3)10-12-17)25-29(27,28)19-8-4-6-18-7-5-13-23-21(18)19/h4-13,15,20,25H,14H2,1-3H3,(H,24,26)/t20-/m1/s1
InChIKeyXBKPZSLIDBGUIG-HXUWFJFHSA-N
MW411.53 g/mol
LogP3.16
Rot. Bonds7

About (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide

(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide (PubChem CID 92708584) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide
PubChem CID92708584
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide
SMILESCc1ccc(CNC(=O)[C@H](NS(=O)(=O)c2cccc3cccnc23)C(C)C)cc1
InChIInChI=1S/C22H25N3O3S/c1-15(2)20(22(26)24-14-17-11-9-16(3)10-12-17)25-29(27,28)19-8-4-6-18-7-5-13-23-21(18)19/h4-13,15,20,25H,14H2,1-3H3,(H,24,26)/t20-/m1/s1
InChIKeyXBKPZSLIDBGUIG-HXUWFJFHSA-N
XLogP3.16
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(4-bromo-3-methylphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide
CID 92708592
N-(2-ethoxyphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide
CID 20950551
3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide
CID 5200620
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 20862186
N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950534
(2S)-3-methyl-2-[(2-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)butanamide
CID 110348930
N-(4-ethylphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide;N-(4-methylphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 159796382
(2S,3R)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(quinolin-8-ylsulfonylamino)pentanamide
CID 93100762
N-benzyl-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide
CID 42706133
(2S)-2-[(2-chlorophenyl)sulfonylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348931
N-[(2S)-1-amino-4-methylpentan-2-yl]quinoline-8-sulfonamide
CID 97238593
N-[(4-methylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 17482632

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide?
The IUPAC name of (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide (CID 92708584) is (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide.
What is the SMILES notation for (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide?
The canonical SMILES for (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide is Cc1ccc(CNC(=O)[C@H](NS(=O)(=O)c2cccc3cccnc23)C(C)C)cc1.
What is the InChIKey of (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide?
The InChIKey is XBKPZSLIDBGUIG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15(2)20(22(26)24-14-17-11-9-16(3)10-12-17)25-29(27,28)19-8-4-6-18-7-5-13-23-21(18)19/h4-13,15,20,25H,14H2,1-3H3,(H,24,26)/t20-/m1/s1.
What are the key properties of (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide?
(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide has a molecular weight of 411.53 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide is sourced from PubChem (CID 92708584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).