N-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide

C18H27BrN2O4S — CID 166378269

IUPACN-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
SMILESCc1c(Br)cccc1CS(=O)(=O)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIInChI=1S/C18H27BrN2O4S/c1-11(2)9-16(22)20-17(12(3)4)18(23)21-26(24,25)10-14-7-6-8-15(19)13(14)5/h6-8,11-12,17H,9-10H2,1-5H3,(H,20,22)(H,21,23)
InChIKeyUYBMSPGUOJVPOP-UHFFFAOYSA-N
MW447.40 g/mol
LogP2.89
Rot. Bonds8

About N-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide

N-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide (PubChem CID 166378269) has the molecular formula C18H27BrN2O4S and a molecular weight of 447.40 g/mol. Its IUPAC name is N-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide.

Molecular Properties

Compound NameN-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
PubChem CID166378269
Molecular FormulaC18H27BrN2O4S
Molecular Weight447.40 g/mol
Exact Mass446.09
IUPAC NameN-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
SMILESCc1c(Br)cccc1CS(=O)(=O)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIInChI=1S/C18H27BrN2O4S/c1-11(2)9-16(22)20-17(12(3)4)18(23)21-26(24,25)10-14-7-6-8-15(19)13(14)5/h6-8,11-12,17H,9-10H2,1-5H3,(H,20,22)(H,21,23)
InChIKeyUYBMSPGUOJVPOP-UHFFFAOYSA-N
XLogP2.89
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-bromophenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 49003014
3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide
CID 166342474
3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid
CID 119255010
N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 55947693
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444
1-(3-bromo-2-methylphenyl)propan-2-one
CID 83709858
(2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen
CID 169106352
N-[2-(2-bromoanilino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 17475044
1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene
CID 100640924
3-methyl-N-(3-methylsulfonylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 55416154
3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one
CID 159765875
3-methyl-2-(3-methylbutanoylamino)-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 55824930

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide?
The IUPAC name of N-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide (CID 166378269) is N-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide.
What is the SMILES notation for N-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide?
The canonical SMILES for N-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide is Cc1c(Br)cccc1CS(=O)(=O)NC(=O)C(NC(=O)CC(C)C)C(C)C.
What is the InChIKey of N-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide?
The InChIKey is UYBMSPGUOJVPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O4S/c1-11(2)9-16(22)20-17(12(3)4)18(23)21-26(24,25)10-14-7-6-8-15(19)13(14)5/h6-8,11-12,17H,9-10H2,1-5H3,(H,20,22)(H,21,23).
What are the key properties of N-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide?
N-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide has a molecular weight of 447.40 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide is sourced from PubChem (CID 166378269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).