N-(1-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide

C22H31ClN2O3S — CID 54754981

IUPACN-(1-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31ClN2O3S/c1-14-18(23)5-4-6-19(14)29(27,28)25-21(2,3)13-20(26)24-22-10-15-7-16(11-22)9-17(8-15)12-22/h4-6,15-17,25H,7-13H2,1-3H3,(H,24,26)
InChIKeyXMBZNEJEGQVVAS-UHFFFAOYSA-N
MW439.02 g/mol
LogP4.18
Rot. Bonds6

About N-(1-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide

N-(1-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 54754981) has the molecular formula C22H31ClN2O3S and a molecular weight of 439.02 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
PubChem CID54754981
Molecular FormulaC22H31ClN2O3S
Molecular Weight439.02 g/mol
Exact Mass438.17
IUPAC NameN-(1-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31ClN2O3S/c1-14-18(23)5-4-6-19(14)29(27,28)25-21(2,3)13-20(26)24-22-10-15-7-16(11-22)9-17(8-15)12-22/h4-6,15-17,25H,7-13H2,1-3H3,(H,24,26)
InChIKeyXMBZNEJEGQVVAS-UHFFFAOYSA-N
XLogP4.18
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.02
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of N-(1-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide (CID 54754981) is N-(1-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for N-(1-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for N-(1-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide is Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is XMBZNEJEGQVVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O3S/c1-14-18(23)5-4-6-19(14)29(27,28)25-21(2,3)13-20(26)24-22-10-15-7-16(11-22)9-17(8-15)12-22/h4-6,15-17,25H,7-13H2,1-3H3,(H,24,26).
What are the key properties of N-(1-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
N-(1-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 439.02 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 54754981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).