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

C21H22BrN3O3S — CID 92708592

IUPAC(2R)-N-(4-bromo-3-methylphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide
SMILESCc1cc(NC(=O)[C@H](NS(=O)(=O)c2cccc3cccnc23)C(C)C)ccc1Br
InChIInChI=1S/C21H22BrN3O3S/c1-13(2)19(21(26)24-16-9-10-17(22)14(3)12-16)25-29(27,28)18-8-4-6-15-7-5-11-23-20(15)18/h4-13,19,25H,1-3H3,(H,24,26)/t19-/m1/s1
InChIKeyQYPVQPBLWNOPLB-LJQANCHMSA-N
MW476.40 g/mol
LogP4.25
Rot. Bonds6

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

(2R)-N-(4-bromo-3-methylphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide (PubChem CID 92708592) has the molecular formula C21H22BrN3O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is (2R)-N-(4-bromo-3-methylphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide.

Molecular Properties

Compound Name(2R)-N-(4-bromo-3-methylphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide
PubChem CID92708592
Molecular FormulaC21H22BrN3O3S
Molecular Weight476.40 g/mol
Exact Mass475.06
IUPAC Name(2R)-N-(4-bromo-3-methylphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide
SMILESCc1cc(NC(=O)[C@H](NS(=O)(=O)c2cccc3cccnc23)C(C)C)ccc1Br
InChIInChI=1S/C21H22BrN3O3S/c1-13(2)19(21(26)24-16-9-10-17(22)14(3)12-16)25-29(27,28)18-8-4-6-15-7-5-11-23-20(15)18/h4-13,19,25H,1-3H3,(H,24,26)/t19-/m1/s1
InChIKeyQYPVQPBLWNOPLB-LJQANCHMSA-N
XLogP4.25
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide
CID 92708584
3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide
CID 5200620
N-(2-ethoxyphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide
CID 20950551
N-(4-bromo-3-methylphenyl)-3-(quinolin-8-ylamino)propanamide
CID 109042239
N-(3-methyl-4-propan-2-ylphenyl)quinoline-8-sulfonamide
CID 5095146
N-(4-bromo-3-methylphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide
CID 20864253
N-[4-(quinolin-8-ylsulfonylamino)phenyl]acetamide
CID 2443922
N-(3,4-dimethylphenyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 20880578
N-(4-ethylphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide;N-(4-methylphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 159796382
2-bromo-N-(4-bromo-3-methylphenyl)propanamide
CID 12708491
N-(4-bromo-3-methylphenyl)-2-hydroxypropanamide
CID 82132450
N-(4-bromophenyl)quinoline-8-sulfonamide
CID 3423367

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-bromo-3-methylphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide?
The IUPAC name of (2R)-N-(4-bromo-3-methylphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide (CID 92708592) is (2R)-N-(4-bromo-3-methylphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide.
What is the SMILES notation for (2R)-N-(4-bromo-3-methylphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide?
The canonical SMILES for (2R)-N-(4-bromo-3-methylphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide is Cc1cc(NC(=O)[C@H](NS(=O)(=O)c2cccc3cccnc23)C(C)C)ccc1Br.
What is the InChIKey of (2R)-N-(4-bromo-3-methylphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide?
The InChIKey is QYPVQPBLWNOPLB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22BrN3O3S/c1-13(2)19(21(26)24-16-9-10-17(22)14(3)12-16)25-29(27,28)18-8-4-6-15-7-5-11-23-20(15)18/h4-13,19,25H,1-3H3,(H,24,26)/t19-/m1/s1.
What are the key properties of (2R)-N-(4-bromo-3-methylphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide?
(2R)-N-(4-bromo-3-methylphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide has a molecular weight of 476.40 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-bromo-3-methylphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide is sourced from PubChem (CID 92708592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).