3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide

C23H33ClN2O3S2 — CID 142710664

IUPAC3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide
SMILESCSC12CC3CC(C1)C(NC(=O)CC(C)(C)NS(=O)(=O)c1cccc(Cl)c1C)C(C3)C2
InChIInChI=1S/C23H33ClN2O3S2/c1-14-18(24)6-5-7-19(14)31(28,29)26-22(2,3)13-20(27)25-21-16-8-15-9-17(21)12-23(10-15,11-16)30-4/h5-7,15-17,21,26H,8-13H2,1-4H3,(H,25,27)
InChIKeyFVVKYFNLJBJCBP-UHFFFAOYSA-N
MW485.12 g/mol
LogP4.52
Rot. Bonds7

About 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide

3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide (PubChem CID 142710664) has the molecular formula C23H33ClN2O3S2 and a molecular weight of 485.12 g/mol. Its IUPAC name is 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide.

Molecular Properties

Compound Name3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide
PubChem CID142710664
Molecular FormulaC23H33ClN2O3S2
Molecular Weight485.12 g/mol
Exact Mass484.16
IUPAC Name3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide
SMILESCSC12CC3CC(C1)C(NC(=O)CC(C)(C)NS(=O)(=O)c1cccc(Cl)c1C)C(C3)C2
InChIInChI=1S/C23H33ClN2O3S2/c1-14-18(24)6-5-7-19(14)31(28,29)26-22(2,3)13-20(27)25-21-16-8-15-9-17(21)12-23(10-15,11-16)30-4/h5-7,15-17,21,26H,8-13H2,1-4H3,(H,25,27)
InChIKeyFVVKYFNLJBJCBP-UHFFFAOYSA-N
XLogP4.52
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.12
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide?
The IUPAC name of 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide (CID 142710664) is 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide.
What is the SMILES notation for 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide?
The canonical SMILES for 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide is CSC12CC3CC(C1)C(NC(=O)CC(C)(C)NS(=O)(=O)c1cccc(Cl)c1C)C(C3)C2.
What is the InChIKey of 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide?
The InChIKey is FVVKYFNLJBJCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2O3S2/c1-14-18(24)6-5-7-19(14)31(28,29)26-22(2,3)13-20(27)25-21-16-8-15-9-17(21)12-23(10-15,11-16)30-4/h5-7,15-17,21,26H,8-13H2,1-4H3,(H,25,27).
What are the key properties of 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide?
3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide has a molecular weight of 485.12 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfanyl-2-adamantyl)butanamide is sourced from PubChem (CID 142710664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).