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

C21H29ClN2O3S — CID 70650942

IUPAC(3R)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]butanamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N[C@H](C)CC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H29ClN2O3S/c1-12(24-28(26,27)19-5-3-4-18(22)13(19)2)6-20(25)23-21-16-8-14-7-15(10-16)11-17(21)9-14/h3-5,12,14-17,21,24H,6-11H2,1-2H3,(H,23,25)/t12-,14?,15?,16?,17?,21?/m1/s1
InChIKeyTUHIBRVVRLEHKK-BFNKHLQJSA-N
MW424.99 g/mol
LogP3.65
Rot. Bonds6

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

(3R)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]butanamide (PubChem CID 70650942) has the molecular formula C21H29ClN2O3S and a molecular weight of 424.99 g/mol. Its IUPAC name is (3R)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name(3R)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]butanamide
PubChem CID70650942
Molecular FormulaC21H29ClN2O3S
Molecular Weight424.99 g/mol
Exact Mass424.16
IUPAC Name(3R)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]butanamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N[C@H](C)CC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H29ClN2O3S/c1-12(24-28(26,27)19-5-3-4-18(22)13(19)2)6-20(25)23-21-16-8-14-7-15(10-16)11-17(21)9-14/h3-5,12,14-17,21,24H,6-11H2,1-2H3,(H,23,25)/t12-,14?,15?,16?,17?,21?/m1/s1
InChIKeyTUHIBRVVRLEHKK-BFNKHLQJSA-N
XLogP3.65
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.99
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]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 (3R)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]butanamide?
The IUPAC name of (3R)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]butanamide (CID 70650942) is (3R)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]butanamide.
What is the SMILES notation for (3R)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]butanamide?
The canonical SMILES for (3R)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]butanamide is Cc1c(Cl)cccc1S(=O)(=O)N[C@H](C)CC(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (3R)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]butanamide?
The InChIKey is TUHIBRVVRLEHKK-BFNKHLQJSA-N. The full InChI is InChI=1S/C21H29ClN2O3S/c1-12(24-28(26,27)19-5-3-4-18(22)13(19)2)6-20(25)23-21-16-8-14-7-15(10-16)11-17(21)9-14/h3-5,12,14-17,21,24H,6-11H2,1-2H3,(H,23,25)/t12-,14?,15?,16?,17?,21?/m1/s1.
What are the key properties of (3R)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]butanamide?
(3R)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]butanamide has a molecular weight of 424.99 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 70650942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).