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

C22H31ClN2O3S — CID 54755452

IUPACN-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H31ClN2O3S/c1-13-18(23)5-4-6-19(13)29(27,28)25-22(2,3)12-20(26)24-21-16-8-14-7-15(10-16)11-17(21)9-14/h4-6,14-17,21,25H,7-12H2,1-3H3,(H,24,26)
InChIKeySDMQFEDKMSBZEA-UHFFFAOYSA-N
MW439.02 g/mol
LogP4.04
Rot. Bonds6

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

N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 54755452) has the molecular formula C22H31ClN2O3S and a molecular weight of 439.02 g/mol. Its IUPAC name is N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
PubChem CID54755452
Molecular FormulaC22H31ClN2O3S
Molecular Weight439.02 g/mol
Exact Mass438.17
IUPAC NameN-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H31ClN2O3S/c1-13-18(23)5-4-6-19(13)29(27,28)25-22(2,3)12-20(26)24-21-16-8-14-7-15(10-16)11-17(21)9-14/h4-6,14-17,21,25H,7-12H2,1-3H3,(H,24,26)
InChIKeySDMQFEDKMSBZEA-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide (CID 54755452) is N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide is Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is SDMQFEDKMSBZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O3S/c1-13-18(23)5-4-6-19(13)29(27,28)25-22(2,3)12-20(26)24-21-16-8-14-7-15(10-16)11-17(21)9-14/h4-6,14-17,21,25H,7-12H2,1-3H3,(H,24,26).
What are the key properties of N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 439.02 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 54755452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).