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

C23H33ClN2O5S2 — CID 54755941

IUPAC3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfonyl-2-adamantyl)butanamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1C2CC3CC1CC(S(C)(=O)=O)(C3)C2
InChIInChI=1S/C23H33ClN2O5S2/c1-14-18(24)6-5-7-19(14)33(30,31)26-22(2,3)13-20(27)25-21-16-8-15-9-17(21)12-23(10-15,11-16)32(4,28)29/h5-7,15-17,21,26H,8-13H2,1-4H3,(H,25,27)
InChIKeySMINQQLTXMEOEU-UHFFFAOYSA-N
MW517.11 g/mol
LogP3.20
Rot. Bonds7

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

3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfonyl-2-adamantyl)butanamide (PubChem CID 54755941) has the molecular formula C23H33ClN2O5S2 and a molecular weight of 517.11 g/mol. Its IUPAC name is 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfonyl-2-adamantyl)butanamide.

Molecular Properties

Compound Name3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfonyl-2-adamantyl)butanamide
PubChem CID54755941
Molecular FormulaC23H33ClN2O5S2
Molecular Weight517.11 g/mol
Exact Mass516.15
IUPAC Name3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfonyl-2-adamantyl)butanamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1C2CC3CC1CC(S(C)(=O)=O)(C3)C2
InChIInChI=1S/C23H33ClN2O5S2/c1-14-18(24)6-5-7-19(14)33(30,31)26-22(2,3)13-20(27)25-21-16-8-15-9-17(21)12-23(10-15,11-16)32(4,28)29/h5-7,15-17,21,26H,8-13H2,1-4H3,(H,25,27)
InChIKeySMINQQLTXMEOEU-UHFFFAOYSA-N
XLogP3.20
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.11
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfonyl-2-adamantyl)butanamide?
The IUPAC name of 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfonyl-2-adamantyl)butanamide (CID 54755941) is 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfonyl-2-adamantyl)butanamide.
What is the SMILES notation for 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfonyl-2-adamantyl)butanamide?
The canonical SMILES for 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfonyl-2-adamantyl)butanamide is Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1C2CC3CC1CC(S(C)(=O)=O)(C3)C2.
What is the InChIKey of 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfonyl-2-adamantyl)butanamide?
The InChIKey is SMINQQLTXMEOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2O5S2/c1-14-18(24)6-5-7-19(14)33(30,31)26-22(2,3)13-20(27)25-21-16-8-15-9-17(21)12-23(10-15,11-16)32(4,28)29/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-methylsulfonyl-2-adamantyl)butanamide?
3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfonyl-2-adamantyl)butanamide has a molecular weight of 517.11 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methyl-N-(5-methylsulfonyl-2-adamantyl)butanamide is sourced from PubChem (CID 54755941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).